4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

C16H13BrClN5O3 — CID 19498483

IUPAC4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c(C(=O)O)n1
InChIInChI=1S/C16H13BrClN5O3/c1-22-7-11(13(20-22)16(25)26)15(24)19-14-12(17)8-23(21-14)6-9-2-4-10(18)5-3-9/h2-5,7-8H,6H2,1H3,(H,25,26)(H,19,21,24)
InChIKeyZPPTZJPZKDVXJZ-UHFFFAOYSA-N
MW438.67 g/mol
LogP3.03
Rot. Bonds5

About 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498483) has the molecular formula C16H13BrClN5O3 and a molecular weight of 438.67 g/mol. Its IUPAC name is 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498483
Molecular FormulaC16H13BrClN5O3
Molecular Weight438.67 g/mol
Exact Mass436.99
IUPAC Name4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c(C(=O)O)n1
InChIInChI=1S/C16H13BrClN5O3/c1-22-7-11(13(20-22)16(25)26)15(24)19-14-12(17)8-23(21-14)6-9-2-4-10(18)5-3-9/h2-5,7-8H,6H2,1H3,(H,25,26)(H,19,21,24)
InChIKeyZPPTZJPZKDVXJZ-UHFFFAOYSA-N
XLogP3.03
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.67
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498244
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270
4,5-dibromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19284303
4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498606
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19284379
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19284247
4-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498685
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea
CID 19405684
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498642

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498483) is 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c(C(=O)O)n1.
What is the InChIKey of 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ZPPTZJPZKDVXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN5O3/c1-22-7-11(13(20-22)16(25)26)15(24)19-14-12(17)8-23(21-14)6-9-2-4-10(18)5-3-9/h2-5,7-8H,6H2,1H3,(H,25,26)(H,19,21,24).
What are the key properties of 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 438.67 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).