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

C16H13BrFN5O3 — CID 19498244

IUPAC3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)n1
InChIInChI=1S/C16H13BrFN5O3/c1-22-7-11(16(25)26)13(20-22)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)
InChIKeyPPGLPUNAAGDNLK-UHFFFAOYSA-N
MW422.21 g/mol
LogP2.52
Rot. Bonds5

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

3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19498244) has the molecular formula C16H13BrFN5O3 and a molecular weight of 422.21 g/mol. Its IUPAC name is 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19498244
Molecular FormulaC16H13BrFN5O3
Molecular Weight422.21 g/mol
Exact Mass421.02
IUPAC Name3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)n1
InChIInChI=1S/C16H13BrFN5O3/c1-22-7-11(16(25)26)13(20-22)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)
InChIKeyPPGLPUNAAGDNLK-UHFFFAOYSA-N
XLogP2.52
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498483
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19347187
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 19347160
4-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498685
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 35274674
1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502206
(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19347167
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-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19394637

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19498244) is 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)n1.
What is the InChIKey of 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is PPGLPUNAAGDNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O3/c1-22-7-11(16(25)26)13(20-22)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 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 422.21 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19498244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).