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CAS 1092774-03-2 methyl 5-[4-(difluoromethoxy)phenyl]-1H-pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 1092774-03-2

methyl 5-[4-(difluoromethoxy)phenyl]-1H-pyrazole-3-carboxylate

  • Product code: SSC-010514
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1092774-03-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1092774-03-2 / methyl 3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxylate

methyl 5-[4-(difluoromethoxy)phenyl]-1H-pyrazole-3-carboxylate | Methyl 5-(4-(difluoromethoxy)phenyl)-1H-pyrazole-3-carboxylate | MFCD04969775

Standard CAS: 1092774-03-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1092774-03-2
Multi CAS
Yes
Molecular Formula
C12H10F2N2O3
Molecular Weight
268.220000
Exact Mass
268.065949
SMILES
COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)OC(F)F
InChI
InChI=1S/C12H10F2N2O3/c1-18-11(17)10-6-9(15-16-10)7-2-4-8(5-3-7)19-12(13)14/h2-6,12H,1H3,(H,15,16)
InChIKey
DOPNRGJEIISYDG-UHFFFAOYSA-N
Synonyms
methyl 5-[4-(difluoromethoxy)phenyl]-1H-pyrazole-3-carboxylate Methyl 5-(4-(difluoromethoxy)phenyl)-1H-pyrazole-3-carboxylate MFCD04969775 5-(4-Difluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid methyl ester methyl 3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62
TPSA
64.21

LogP / Solubility

WLOGP
2.46
MLOGP
2.18
XLogP3
3
Consensus LogP
2.55
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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