N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide

C12H11BrClN3O — CID 47446049

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Br)cc2Cl)n[nH]1
InChIInChI=1S/C12H11BrClN3O/c1-7-4-11(17-16-7)12(18)15-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyJLAZUXCNMCGQOP-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.06
Rot. Bonds3

About N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide

N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 47446049) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID47446049
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Br)cc2Cl)n[nH]1
InChIInChI=1S/C12H11BrClN3O/c1-7-4-11(17-16-7)12(18)15-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyJLAZUXCNMCGQOP-UHFFFAOYSA-N
XLogP3.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 171934642
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N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
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CID 130978682
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N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
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CID 110484276
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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide (CID 47446049) is N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(Br)cc2Cl)n[nH]1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is JLAZUXCNMCGQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c1-7-4-11(17-16-7)12(18)15-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 328.60 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 47446049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).