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

C16H24N6O2 — CID 91922755

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)NC1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C16H24N6O2/c1-10-13(11(2)19-18-10)5-7-15(23)17-12-4-6-14-20-21(3)16(24)22(14)9-8-12/h12H,4-9H2,1-3H3,(H,17,23)(H,18,19)
InChIKeyCPVQJKAWQPCZBB-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.38
Rot. Bonds4

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

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (PubChem CID 91922755) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
PubChem CID91922755
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)NC1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C16H24N6O2/c1-10-13(11(2)19-18-10)5-7-15(23)17-12-4-6-14-20-21(3)16(24)22(14)9-8-12/h12H,4-9H2,1-3H3,(H,17,23)(H,18,19)
InChIKeyCPVQJKAWQPCZBB-UHFFFAOYSA-N
XLogP0.38
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide (CID 91922755) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide is Cc1n[nH]c(C)c1CCC(=O)NC1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
The InChIKey is CPVQJKAWQPCZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-10-13(11(2)19-18-10)5-7-15(23)17-12-4-6-14-20-21(3)16(24)22(14)9-8-12/h12H,4-9H2,1-3H3,(H,17,23)(H,18,19).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide has a molecular weight of 332.41 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)propanamide is sourced from PubChem (CID 91922755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).