[email protected]
CAS 1082745-56-9 5-Amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile molecular structure lightbox
CAS RN: 1082745-56-9

5-Amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile

  • Product code: SSC-009580
GET A QUOTE
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
Request Bulk Quote

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 1082745-56-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1082745-56-9 / 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile

5-Amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile | MFCD00128420 | 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile

Standard CAS: 1082745-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082745-56-9
Multi CAS
No
Molecular Formula
C6H5F3N4
Molecular Weight
190.130000
Exact Mass
190.046631
SMILES
C1=NN(C(=C1C#N)N)CC(F)(F)F
InChI
InChI=1S/C6H5F3N4/c7-6(8,9)3-13-5(11)4(1-10)2-12-13/h2H,3,11H2
InChIKey
UXWUCQWZFVTTEN-UHFFFAOYSA-N
Synonyms
5-Amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile MFCD00128420 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile 5-Amino-1-(2-trifluoro)ethyl-1H-pyrazole-4-carbonitrile SCHEMBL90263

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
37.41
TPSA
67.63

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
1.2
Consensus LogP
0.96
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-3.24

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us