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CAS 1082745-53-6 5-aMino-1-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbonitrile molecular structure lightbox
CAS RN: 1082745-53-6

5-aMino-1-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carbonitrile

  • Product code: SSC-009578
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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 1082745-53-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1082745-53-6 / 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carbonitrile

5-amino-1-(4,4-difluorocyclohexyl)-1h-pyrazole-4-carbonitrile | MFCD28160130 | 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carbonitrile

Standard CAS: 1082745-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082745-53-6
Multi CAS
No
Molecular Formula
C10H12F2N4
Molecular Weight
226.230000
Exact Mass
226.103003
SMILES
C1CC(CCC1N2C(=C(C=N2)C#N)N)(F)F
InChI
InChI=1S/C10H12F2N4/c11-10(12)3-1-8(2-4-10)16-9(14)7(5-13)6-15-16/h6,8H,1-4,14H2
InChIKey
PSYAZOGUWFIFLN-UHFFFAOYSA-N
Synonyms
5-amino-1-(4,4-difluorocyclohexyl)-1h-pyrazole-4-carbonitrile MFCD28160130 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carbonitrile SCHEMBL1716747 C10H12F2N4

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.81
TPSA
67.63

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2
Consensus LogP
1.98
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.62

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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