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CAS 1245772-27-3 3-(DIFLUOROMETHYL)-4-METHYL-1H-PYRAZOLE molecular structure lightbox
CAS RN: 1245772-27-3

3-(DIFLUOROMETHYL)-4-METHYL-1H-PYRAZOLE

  • Product code: SSC-028514
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1245772-27-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry

1245772-27-3 / 5-(difluoromethyl)-4-methyl-1H-pyrazole

Standard CAS: 1245772-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245772-27-3
Multi CAS
No
Molecular Formula
C5H6F2N2
Molecular Weight
132.110000
Exact Mass
132.049905
SMILES
CC1=C(NN=C1)C(F)F
InChI
InChI=1S/C5H6F2N2/c1-3-2-8-9-4(3)5(6)7/h2,5H,1H3,(H,8,9)
InChIKey
DWRHLAQRHWVCBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
28.28
TPSA
28.68

LogP / Solubility

WLOGP
1.66
MLOGP
1.45
XLogP3
1.2
Consensus LogP
1.44
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

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

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