1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide

C18H12BrClN6O — CID 60514600

IUPAC1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H12BrClN6O/c19-12-5-7-13(8-6-12)26-10-11(9-21-26)17(27)23-18-22-16(24-25-18)14-3-1-2-4-15(14)20/h1-10H,(H2,22,23,24,25,27)
InChIKeySPUDFKQTZMKUET-UHFFFAOYSA-N
MW443.69 g/mol
LogP4.33
Rot. Bonds4

About 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide

1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide (PubChem CID 60514600) has the molecular formula C18H12BrClN6O and a molecular weight of 443.69 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
PubChem CID60514600
Molecular FormulaC18H12BrClN6O
Molecular Weight443.69 g/mol
Exact Mass441.99
IUPAC Name1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H12BrClN6O/c19-12-5-7-13(8-6-12)26-10-11(9-21-26)17(27)23-18-22-16(24-25-18)14-3-1-2-4-15(14)20/h1-10H,(H2,22,23,24,25,27)
InChIKeySPUDFKQTZMKUET-UHFFFAOYSA-N
XLogP4.33
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 78878372
6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide
CID 112827279
1-(4-bromophenyl)-N-(2-chloro-4-methylphenyl)pyrazole-4-carboxamide
CID 50772769
5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 60514549
N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55786640
2-(3-chlorophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-methyltriazole-4-carboxamide
CID 78878389
3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 60514504
N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
CID 126771462
N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 60571186
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
N-(4-bromo-2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 50772677
4-chloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(diethylsulfamoyl)benzamide
CID 60514755

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide (CID 60514600) is 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide is O=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The InChIKey is SPUDFKQTZMKUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN6O/c19-12-5-7-13(8-6-12)26-10-11(9-21-26)17(27)23-18-22-16(24-25-18)14-3-1-2-4-15(14)20/h1-10H,(H2,22,23,24,25,27).
What are the key properties of 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide has a molecular weight of 443.69 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 60514600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).