2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C24H32N6O — CID 9087552

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C24H32N6O/c1-16(2)15-30-18(4)21(17(3)28-30)14-23(31)25-20-10-8-9-19(13-20)24-27-26-22-11-6-5-7-12-29(22)24/h8-10,13,16H,5-7,11-12,14-15H2,1-4H3,(H,25,31)
InChIKeyRTDVJIIMPNROAT-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.32
Rot. Bonds6

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 9087552) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID9087552
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C24H32N6O/c1-16(2)15-30-18(4)21(17(3)28-30)14-23(31)25-20-10-8-9-19(13-20)24-27-26-22-11-6-5-7-12-29(22)24/h8-10,13,16H,5-7,11-12,14-15H2,1-4H3,(H,25,31)
InChIKeyRTDVJIIMPNROAT-UHFFFAOYSA-N
XLogP4.32
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide with MolForge

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2-(2-methylpropylsulfonyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 86993479
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
2-(3,4-dimethoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 26555064
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
N-(3-acetylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9078844
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
3-(4-methylphenyl)sulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 26555101
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 119680975
2-(3,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 8960822

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 9087552) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is RTDVJIIMPNROAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-16(2)15-30-18(4)21(17(3)28-30)14-23(31)25-20-10-8-9-19(13-20)24-27-26-22-11-6-5-7-12-29(22)24/h8-10,13,16H,5-7,11-12,14-15H2,1-4H3,(H,25,31).
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 9087552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).