1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide

C26H28N6O2 — CID 24676684

IUPAC1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C26H28N6O2/c1-34-21-13-11-20(12-14-21)25-22(18-31(30-25)17-19-8-4-2-5-9-19)26(33)27-16-24-29-28-23-10-6-3-7-15-32(23)24/h2,4-5,8-9,11-14,18H,3,6-7,10,15-17H2,1H3,(H,27,33)
InChIKeyUNFNUWTWESZHBI-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.85
Rot. Bonds7

About 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide

1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 24676684) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide
PubChem CID24676684
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C26H28N6O2/c1-34-21-13-11-20(12-14-21)25-22(18-31(30-25)17-19-8-4-2-5-9-19)26(33)27-16-24-29-28-23-10-6-3-7-15-32(23)24/h2,4-5,8-9,11-14,18H,3,6-7,10,15-17H2,1H3,(H,27,33)
InChIKeyUNFNUWTWESZHBI-UHFFFAOYSA-N
XLogP3.85
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
N-(2-amino-2-methylpropyl)-1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 119625953
1-benzyl-3-(4-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 42034029
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 87045977
1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9208106
ethyl N-[2-[[1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 56557916
1-benzyl-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 86974156
1-benzyl-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
CID 40815406
1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide
CID 55933489
1-benzyl-3-(4-methoxyphenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119449675
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
1-benzyl-3-(4-methoxyphenyl)-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119424422

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide (CID 24676684) is 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is UNFNUWTWESZHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-34-21-13-11-20(12-14-21)25-22(18-31(30-25)17-19-8-4-2-5-9-19)26(33)27-16-24-29-28-23-10-6-3-7-15-32(23)24/h2,4-5,8-9,11-14,18H,3,6-7,10,15-17H2,1H3,(H,27,33).
What are the key properties of 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide?
1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24676684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).