N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide

C14H11BrN6O3 — CID 4862486

IUPACN-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H11BrN6O3/c15-10-2-1-3-11(6-10)17-14(22)13-4-5-19(18-13)9-20-8-12(7-16-20)21(23)24/h1-8H,9H2,(H,17,22)
InChIKeySOTGASJAMHPBSM-UHFFFAOYSA-N
MW391.19 g/mol
LogP2.51
Rot. Bonds5

About N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 4862486) has the molecular formula C14H11BrN6O3 and a molecular weight of 391.19 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID4862486
Molecular FormulaC14H11BrN6O3
Molecular Weight391.19 g/mol
Exact Mass390.01
IUPAC NameN-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H11BrN6O3/c15-10-2-1-3-11(6-10)17-14(22)13-4-5-19(18-13)9-20-8-12(7-16-20)21(23)24/h1-8H,9H2,(H,17,22)
InChIKeySOTGASJAMHPBSM-UHFFFAOYSA-N
XLogP2.51
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide 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 N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 4862486) is N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1cccc(Br)c1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is SOTGASJAMHPBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN6O3/c15-10-2-1-3-11(6-10)17-14(22)13-4-5-19(18-13)9-20-8-12(7-16-20)21(23)24/h1-8H,9H2,(H,17,22).
What are the key properties of N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 391.19 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4862486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).