2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide

C20H25N7O — CID 86771220

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1C1CCCCCN1C(=O)Nc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C20H25N7O/c1-14-19(15(2)24-23-14)18-6-4-3-5-12-26(18)20(28)22-16-7-9-17(10-8-16)27-13-11-21-25-27/h7-11,13,18H,3-6,12H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyQBDIIQPMINGMOS-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.76
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide (PubChem CID 86771220) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide
PubChem CID86771220
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1C1CCCCCN1C(=O)Nc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C20H25N7O/c1-14-19(15(2)24-23-14)18-6-4-3-5-12-26(18)20(28)22-16-7-9-17(10-8-16)27-13-11-21-25-27/h7-11,13,18H,3-6,12H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyQBDIIQPMINGMOS-UHFFFAOYSA-N
XLogP3.76
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
CID 98574717
2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide
CID 99636299
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(4-fluorophenyl)morpholine-4-carboxamide
CID 75470343
1-acetyl-N-[4-(triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 71878974
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
CID 75501107
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3,3,3-trifluoropropyl)azepane-1-carboxamide
CID 99853243
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide
CID 97257536
(3R)-3-(1H-pyrazol-5-yl)-N-[4-(triazol-1-yl)phenyl]piperidine-1-carboxamide
CID 124562913
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(6-methylquinolin-8-yl)pyrrolidine-1-carboxamide
CID 97333945
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1-carboxamide
CID 84598369

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide (CID 86771220) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide is Cc1n[nH]c(C)c1C1CCCCCN1C(=O)Nc1ccc(-n2ccnn2)cc1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide?
The InChIKey is QBDIIQPMINGMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-14-19(15(2)24-23-14)18-6-4-3-5-12-26(18)20(28)22-16-7-9-17(10-8-16)27-13-11-21-25-27/h7-11,13,18H,3-6,12H2,1-2H3,(H,22,28)(H,23,24).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide has a molecular weight of 379.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 86771220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).