(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide

C17H27N7O — CID 97257536

IUPAC(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)N[C@@H](C)c1nncn1C
InChIInChI=1S/C17H27N7O/c1-11-15(12(2)21-20-11)14-8-6-5-7-9-24(14)17(25)19-13(3)16-22-18-10-23(16)4/h10,13-14H,5-9H2,1-4H3,(H,19,25)(H,20,21)/t13-,14+/m0/s1
InChIKeyJCLUBIANZGADEK-UONOGXRCSA-N
MW345.45 g/mol
LogP2.54
Rot. Bonds3

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

(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide (PubChem CID 97257536) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide
PubChem CID97257536
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)N[C@@H](C)c1nncn1C
InChIInChI=1S/C17H27N7O/c1-11-15(12(2)21-20-11)14-8-6-5-7-9-24(14)17(25)19-13(3)16-22-18-10-23(16)4/h10,13-14H,5-9H2,1-4H3,(H,19,25)(H,20,21)/t13-,14+/m0/s1
InChIKeyJCLUBIANZGADEK-UONOGXRCSA-N
XLogP2.54
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
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(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide?
The IUPAC name of (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) is (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide is Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)N[C@@H](C)c1nncn1C.
What is the InChIKey of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide?
The InChIKey is JCLUBIANZGADEK-UONOGXRCSA-N. The full InChI is InChI=1S/C17H27N7O/c1-11-15(12(2)21-20-11)14-8-6-5-7-9-24(14)17(25)19-13(3)16-22-18-10-23(16)4/h10,13-14H,5-9H2,1-4H3,(H,19,25)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide?
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 97257536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).