1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide

C21H25N7O3 — CID 86884580

IUPAC1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCCc2nnc3n2CCCCC3)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H25N7O3/c1-26-14-17(20(25-26)15-8-10-16(11-9-15)28(30)31)21(29)22-12-5-7-19-24-23-18-6-3-2-4-13-27(18)19/h8-11,14H,2-7,12-13H2,1H3,(H,22,29)
InChIKeySYAHXLYNKRWFQV-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.68
Rot. Bonds7

About 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide

1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide (PubChem CID 86884580) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
PubChem CID86884580
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCCc2nnc3n2CCCCC3)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H25N7O3/c1-26-14-17(20(25-26)15-8-10-16(11-9-15)28(30)31)21(29)22-12-5-7-19-24-23-18-6-3-2-4-13-27(18)19/h8-11,14H,2-7,12-13H2,1H3,(H,22,29)
InChIKeySYAHXLYNKRWFQV-UHFFFAOYSA-N
XLogP2.68
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide 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

1-tert-butyl-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
CID 136530008
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 71934161
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
4-(4-chloro-2-nitrophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55500924
4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110798
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 71905904
3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71833085

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide (CID 86884580) is 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCCCc2nnc3n2CCCCC3)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide?
The InChIKey is SYAHXLYNKRWFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-26-14-17(20(25-26)15-8-10-16(11-9-15)28(30)31)21(29)22-12-5-7-19-24-23-18-6-3-2-4-13-27(18)19/h8-11,14H,2-7,12-13H2,1H3,(H,22,29).
What are the key properties of 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide?
1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86884580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).