(9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C17H19N7O — CID 125168088

IUPAC(9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCc1ccccc1-n1cccn1)[C@@H]1CCCCn2nnnc21
InChIInChI=1S/C17H19N7O/c25-17(14-7-3-4-10-24-16(14)20-21-22-24)18-12-13-6-1-2-8-15(13)23-11-5-9-19-23/h1-2,5-6,8-9,11,14H,3-4,7,10,12H2,(H,18,25)/t14-/m1/s1
InChIKeyHLORWKDUAGEEDZ-CQSZACIVSA-N
MW337.39 g/mol
LogP1.44
Rot. Bonds4

About (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

(9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125168088) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID125168088
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name(9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCc1ccccc1-n1cccn1)[C@@H]1CCCCn2nnnc21
InChIInChI=1S/C17H19N7O/c25-17(14-7-3-4-10-24-16(14)20-21-22-24)18-12-13-6-1-2-8-15(13)23-11-5-9-19-23/h1-2,5-6,8-9,11,14H,3-4,7,10,12H2,(H,18,25)/t14-/m1/s1
InChIKeyHLORWKDUAGEEDZ-CQSZACIVSA-N
XLogP1.44
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125169365
(9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125176421
(2S)-N-[(2-pyrazol-1-ylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119739823
(9S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125161314
(4S)-2-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]imidazolidine-4-carboxamide
CID 97080000
1-N-[(2-pyrazol-1-ylphenyl)methyl]piperidine-1,4-dicarboxamide
CID 56820950
(3S)-1-(cyclohexylmethyl)-6-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 25379201
(9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125160032
(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125159638
5-(2-hydroxyphenyl)-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolidine-3-carboxamide
CID 134080673
N-[(2-pyrazol-1-ylphenyl)methyl]cyclooctanamine
CID 61168084
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide;hydrochloride
CID 119739831

Frequently Asked Questions

What is the IUPAC name of (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125168088) is (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is O=C(NCc1ccccc1-n1cccn1)[C@@H]1CCCCn2nnnc21.
What is the InChIKey of (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is HLORWKDUAGEEDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N7O/c25-17(14-7-3-4-10-24-16(14)20-21-22-24)18-12-13-6-1-2-8-15(13)23-11-5-9-19-23/h1-2,5-6,8-9,11,14H,3-4,7,10,12H2,(H,18,25)/t14-/m1/s1.
What are the key properties of (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 337.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125168088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).