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

C16H13BrClFN6O3 — CID 19529690

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H13BrClFN6O3/c1-9-15(17)16(25(27)28)22-24(9)8-14(26)21-12-5-20-23(7-12)6-10-2-3-11(19)4-13(10)18/h2-5,7H,6,8H2,1H3,(H,21,26)
InChIKeyKQHRMRLFGSJMFF-UHFFFAOYSA-N
MW471.67 g/mol
LogP3.54
Rot. Bonds6

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19529690) has the molecular formula C16H13BrClFN6O3 and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
PubChem CID19529690
Molecular FormulaC16H13BrClFN6O3
Molecular Weight471.67 g/mol
Exact Mass469.99
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H13BrClFN6O3/c1-9-15(17)16(25(27)28)22-24(9)8-14(26)21-12-5-20-23(7-12)6-10-2-3-11(19)4-13(10)18/h2-5,7H,6,8H2,1H3,(H,21,26)
InChIKeyKQHRMRLFGSJMFF-UHFFFAOYSA-N
XLogP3.54
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 53.54
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'}

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530592
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19529423
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529658
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19336039
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19520042
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530017
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19336021
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide (CID 19529690) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide?
The InChIKey is KQHRMRLFGSJMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN6O3/c1-9-15(17)16(25(27)28)22-24(9)8-14(26)21-12-5-20-23(7-12)6-10-2-3-11(19)4-13(10)18/h2-5,7H,6,8H2,1H3,(H,21,26).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 471.67 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19529690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).