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

C16H23N7O3 — CID 51134183

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
SMILESCc1nn(CCC(=O)NCc2nnc3n2CCCCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N7O3/c1-11-16(23(25)26)12(2)22(20-11)9-7-15(24)17-10-14-19-18-13-6-4-3-5-8-21(13)14/h3-10H2,1-2H3,(H,17,24)
InChIKeyLREIMRYKHDAHIT-UHFFFAOYSA-N
MW361.41 g/mol
LogP1.43
Rot. Bonds6

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide (PubChem CID 51134183) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
PubChem CID51134183
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
SMILESCc1nn(CCC(=O)NCc2nnc3n2CCCCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N7O3/c1-11-16(23(25)26)12(2)22(20-11)9-7-15(24)17-10-14-19-18-13-6-4-3-5-8-21(13)14/h3-10H2,1-2H3,(H,17,24)
InChIKeyLREIMRYKHDAHIT-UHFFFAOYSA-N
XLogP1.43
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 134018805
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 51266340
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine
CID 86788846
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 46524856
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)propanamide
CID 111484049
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545195
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557935
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19296758
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide (CID 51134183) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide is Cc1nn(CCC(=O)NCc2nnc3n2CCCCC3)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The InChIKey is LREIMRYKHDAHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-11-16(23(25)26)12(2)22(20-11)9-7-15(24)17-10-14-19-18-13-6-4-3-5-8-21(13)14/h3-10H2,1-2H3,(H,17,24).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide has a molecular weight of 361.41 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide is sourced from PubChem (CID 51134183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).