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

C18H21N7O — CID 125169365

IUPAC(9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)[C@H]1CCCCn2nnnc21
InChIInChI=1S/C18H21N7O/c26-18(16-8-3-4-11-25-17(16)21-22-23-25)19-12-14-6-1-2-7-15(14)13-24-10-5-9-20-24/h1-2,5-7,9-10,16H,3-4,8,11-13H2,(H,19,26)/t16-/m0/s1
InChIKeyFZGYZHSMQRHJKN-INIZCTEOSA-N
MW351.41 g/mol
LogP1.50
Rot. Bonds5

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

(9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125169365) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID125169365
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)[C@H]1CCCCn2nnnc21
InChIInChI=1S/C18H21N7O/c26-18(16-8-3-4-11-25-17(16)21-22-23-25)19-12-14-6-1-2-7-15(14)13-24-10-5-9-20-24/h1-2,5-7,9-10,16H,3-4,8,11-13H2,(H,19,26)/t16-/m0/s1
InChIKeyFZGYZHSMQRHJKN-INIZCTEOSA-N
XLogP1.50
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(9R)-N-[(2-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125168088
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclobutanecarboxamide
CID 35955520
(2S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 35855214
(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
cis-(1S,2R)-2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31953910
1-methylsulfonyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 51305841
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 39695126
2-(cyclopropylmethylamino)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119697944
(1S,3S,4S)-3-amino-4-hydroxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 155505277
1-(2-hydroxycyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 110933208
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea
CID 97014256
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
CID 165423026

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125169365) is (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is O=C(NCc1ccccc1Cn1cccn1)[C@H]1CCCCn2nnnc21.
What is the InChIKey of (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is FZGYZHSMQRHJKN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N7O/c26-18(16-8-3-4-11-25-17(16)21-22-23-25)19-12-14-6-1-2-7-15(14)13-24-10-5-9-20-24/h1-2,5-7,9-10,16H,3-4,8,11-13H2,(H,19,26)/t16-/m0/s1.
What are the key properties of (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125169365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).