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

C18H15BrClN3O — CID 39847896

IUPACN-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cc(Br)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15BrClN3O/c1-12-4-2-3-5-15(12)18(24)21-17-10-16(19)23(22-17)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H,21,22,24)
InChIKeyYTJUIDOROYSWJC-UHFFFAOYSA-N
MW404.70 g/mol
LogP4.91
Rot. Bonds4

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

N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide (PubChem CID 39847896) has the molecular formula C18H15BrClN3O and a molecular weight of 404.70 g/mol. Its IUPAC name is N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide
PubChem CID39847896
Molecular FormulaC18H15BrClN3O
Molecular Weight404.70 g/mol
Exact Mass403.01
IUPAC NameN-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cc(Br)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15BrClN3O/c1-12-4-2-3-5-15(12)18(24)21-17-10-16(19)23(22-17)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H,21,22,24)
InChIKeyYTJUIDOROYSWJC-UHFFFAOYSA-N
XLogP4.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide (CID 39847896) is N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cc(Br)n(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide?
The InChIKey is YTJUIDOROYSWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O/c1-12-4-2-3-5-15(12)18(24)21-17-10-16(19)23(22-17)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H,21,22,24).
What are the key properties of N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide?
N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide has a molecular weight of 404.70 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 39847896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).