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

C18H29N7O2 — CID 91910897

IUPAC2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide
SMILESCCCn1nc(C)cc1CN(C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2
InChIInChI=1S/C18H29N7O2/c1-4-8-24-15(10-13(2)20-24)11-22(3)17(26)12-25-18(27)23-9-7-14(19)5-6-16(23)21-25/h10,14H,4-9,11-12,19H2,1-3H3
InChIKeyJJTYZSFUZJVICO-UHFFFAOYSA-N
MW375.48 g/mol
LogP0.28
Rot. Bonds6

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

2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide (PubChem CID 91910897) has the molecular formula C18H29N7O2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide
PubChem CID91910897
Molecular FormulaC18H29N7O2
Molecular Weight375.48 g/mol
Exact Mass375.24
IUPAC Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide
SMILESCCCn1nc(C)cc1CN(C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2
InChIInChI=1S/C18H29N7O2/c1-4-8-24-15(10-13(2)20-24)11-22(3)17(26)12-25-18(27)23-9-7-14(19)5-6-16(23)21-25/h10,14H,4-9,11-12,19H2,1-3H3
InChIKeyJJTYZSFUZJVICO-UHFFFAOYSA-N
XLogP0.28
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide (CID 91910897) is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide is CCCn1nc(C)cc1CN(C)C(=O)Cn1nc2n(c1=O)CCC(N)CC2.
What is the InChIKey of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide?
The InChIKey is JJTYZSFUZJVICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O2/c1-4-8-24-15(10-13(2)20-24)11-22(3)17(26)12-25-18(27)23-9-7-14(19)5-6-16(23)21-25/h10,14H,4-9,11-12,19H2,1-3H3.
What are the key properties of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide?
2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide has a molecular weight of 375.48 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-methyl-N-[(5-methyl-2-propylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 91910897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).