N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide

C16H14BrClN6O3 — CID 19530559

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])n(CC(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)n1
InChIInChI=1S/C16H14BrClN6O3/c1-10-6-15(24(26)27)23(20-10)9-14(25)19-16-12(17)8-22(21-16)7-11-4-2-3-5-13(11)18/h2-6,8H,7,9H2,1H3,(H,19,21,25)
InChIKeyCPBOHWFMZHHONL-UHFFFAOYSA-N
MW453.68 g/mol
LogP3.40
Rot. Bonds6

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide (PubChem CID 19530559) has the molecular formula C16H14BrClN6O3 and a molecular weight of 453.68 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
PubChem CID19530559
Molecular FormulaC16H14BrClN6O3
Molecular Weight453.68 g/mol
Exact Mass452.00
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])n(CC(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)n1
InChIInChI=1S/C16H14BrClN6O3/c1-10-6-15(24(26)27)23(20-10)9-14(25)19-16-12(17)8-22(21-16)7-11-4-2-3-5-13(11)18/h2-6,8H,7,9H2,1H3,(H,19,21,25)
InChIKeyCPBOHWFMZHHONL-UHFFFAOYSA-N
XLogP3.40
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.68
LogP ≤ 53.40
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-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide 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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529658
2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19517227
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
CID 19517814
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541814
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519461
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 19521057
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530592
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569908
2-(3-methyl-5-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19530524
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565666

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide (CID 19530559) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])n(CC(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)n1.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
The InChIKey is CPBOHWFMZHHONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN6O3/c1-10-6-15(24(26)27)23(20-10)9-14(25)19-16-12(17)8-22(21-16)7-11-4-2-3-5-13(11)18/h2-6,8H,7,9H2,1H3,(H,19,21,25).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide has a molecular weight of 453.68 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19530559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).