(9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C18H21N7O2 — CID 125176421

IUPAC(9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCOc1ccccc1-n1cc(CNC(=O)[C@@H]2CCCCn3nnnc32)cn1
InChIInChI=1S/C18H21N7O2/c1-27-16-8-3-2-7-15(16)25-12-13(11-20-25)10-19-18(26)14-6-4-5-9-24-17(14)21-22-23-24/h2-3,7-8,11-12,14H,4-6,9-10H2,1H3,(H,19,26)/t14-/m1/s1
InChIKeyNEOPNGYCRHPBFA-CQSZACIVSA-N
MW367.41 g/mol
LogP1.45
Rot. Bonds5

About (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

(9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125176421) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID125176421
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCOc1ccccc1-n1cc(CNC(=O)[C@@H]2CCCCn3nnnc32)cn1
InChIInChI=1S/C18H21N7O2/c1-27-16-8-3-2-7-15(16)25-12-13(11-20-25)10-19-18(26)14-6-4-5-9-24-17(14)21-22-23-24/h2-3,7-8,11-12,14H,4-6,9-10H2,1H3,(H,19,26)/t14-/m1/s1
InChIKeyNEOPNGYCRHPBFA-CQSZACIVSA-N
XLogP1.45
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide with MolForge

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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
1-cyclohexyl-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]urea
CID 131915991
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-methylpiperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154892390
(9S)-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125155795
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50982847
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
CID 118792786
methyl N-[1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 90649934
(9aR)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 126438626
2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide
CID 86284011
(2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide
CID 99971690
N-[4-(3-methylphenyl)butyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 155607933
(3R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]thiolan-3-amine
CID 95149374

Frequently Asked Questions

What is the IUPAC name of (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125176421) is (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is COc1ccccc1-n1cc(CNC(=O)[C@@H]2CCCCn3nnnc32)cn1.
What is the InChIKey of (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is NEOPNGYCRHPBFA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-27-16-8-3-2-7-15(16)25-12-13(11-20-25)10-19-18(26)14-6-4-5-9-24-17(14)21-22-23-24/h2-3,7-8,11-12,14H,4-6,9-10H2,1H3,(H,19,26)/t14-/m1/s1.
What are the key properties of (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125176421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).