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CAS 1029104-54-8 methyl 5-(1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 1029104-54-8

methyl 5-(1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxylate

  • Product code: SSC-004248
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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 1029104-54-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1029104-54-8 / methyl 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate

methyl 5-(1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxylate | Methyl 5-(benzo[d][1,3]dioxol-5-yl)-1H-pyrazole-3-carboxylate | MFCD04969777

Standard CAS: 1029104-54-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1029104-54-8
Multi CAS
Yes
Molecular Formula
C12H10N2O4
Molecular Weight
246.220000
Exact Mass
246.064057
SMILES
COC(=O)C1=CC(=NN1)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C12H10N2O4/c1-16-12(15)9-5-8(13-14-9)7-2-3-10-11(4-7)18-6-17-10/h2-5H,6H2,1H3,(H,13,14)
InChIKey
TXRHHGNWAVUALM-UHFFFAOYSA-N
Synonyms
methyl 5-(1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxylate Methyl 5-(benzo[d][1,3]dioxol-5-yl)-1H-pyrazole-3-carboxylate MFCD04969777 methyl 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylate Methyl 5-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.49
TPSA
73.44

LogP / Solubility

WLOGP
1.59
MLOGP
1.41
XLogP3
1.9
Consensus LogP
1.63
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

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

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