[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone

C12H17F3N4O — CID 132586535

IUPAC[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone
SMILESNc1cn(CC(F)(F)F)nc1C(=O)N1CCCCCC1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)8-19-7-9(16)10(17-19)11(20)18-5-3-1-2-4-6-18/h7H,1-6,8,16H2
InChIKeyLMOWRWPWKUEOBI-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.04
Rot. Bonds2

About [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone

[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone (PubChem CID 132586535) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone
PubChem CID132586535
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone
SMILESNc1cn(CC(F)(F)F)nc1C(=O)N1CCCCCC1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)8-19-7-9(16)10(17-19)11(20)18-5-3-1-2-4-6-18/h7H,1-6,8,16H2
InChIKeyLMOWRWPWKUEOBI-UHFFFAOYSA-N
XLogP2.04
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-amino-1-(2-fluoroethyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 132586598
(4-amino-1-methylpyrazol-3-yl)-(azocan-1-yl)methanone
CID 65354711
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
4-amino-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107344226
(4-amino-1-ethylpyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 65359172
1-(2,2,2-trifluoroethyl)pyrazole-3,4-diamine
CID 66509522
1-(4-amino-1-ethylpyrazole-3-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 65358193
(4-amino-1-propylpyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 132586470
(4-amino-1-ethylpyrazol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 65358271
(4-amino-1-ethylpyrazol-3-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 65357787
(4-amino-1-ethylpyrazol-3-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 65357767
(4-amino-1-ethylpyrazol-3-yl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107390347

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone?
The IUPAC name of [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone (CID 132586535) is [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone.
What is the SMILES notation for [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone?
The canonical SMILES for [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone is Nc1cn(CC(F)(F)F)nc1C(=O)N1CCCCCC1.
What is the InChIKey of [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone?
The InChIKey is LMOWRWPWKUEOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c13-12(14,15)8-19-7-9(16)10(17-19)11(20)18-5-3-1-2-4-6-18/h7H,1-6,8,16H2.
What are the key properties of [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone?
[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone has a molecular weight of 290.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(azepan-1-yl)methanone is sourced from PubChem (CID 132586535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).