3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

C12H10BrN3O3 — CID 3287497

IUPAC3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2cccc(Br)c2)cc1C(=O)O
InChIInChI=1S/C12H10BrN3O3/c1-16-10(12(18)19)6-9(15-16)11(17)14-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,14,17)(H,18,19)
InChIKeyIHZQYZSQBCOUCN-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.13
Rot. Bonds3

About 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 3287497) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID3287497
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2cccc(Br)c2)cc1C(=O)O
InChIInChI=1S/C12H10BrN3O3/c1-16-10(12(18)19)6-9(15-16)11(17)14-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,14,17)(H,18,19)
InChIKeyIHZQYZSQBCOUCN-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843033
3-[(3-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylic acid
CID 4056301
3-[(2-chloroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylic acid
CID 19580056
ethyl 3-[(4-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843025
3-{[(3-fluorobenzyl)amino]carbonyl}-1-methyl-1H-pyrazole-5-carboxylic acid
CID 4067658
3-[(4-Fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 4415444
ethyl 3-[(3-fluorophenyl)carbamoyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 4765088
1H-Pyrazole-5-carboxylic acid, 3-[[(4-fluorophenyl)amino]carbonyl]-1-methyl-, methyl ester
CID 5303442
3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylic acid
CID 19579032
3-[(4-Chloro-2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 24001568
3-[(4-fluoro-2-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylic acid
CID 45133789
4-Amino-1-(4-bromo-3-fluorophenyl)-3-carbamoylpyrazole-5-carboxylic acid
CID 60032422

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 3287497) is 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(=O)Nc2cccc(Br)c2)cc1C(=O)O.
What is the InChIKey of 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is IHZQYZSQBCOUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-16-10(12(18)19)6-9(15-16)11(17)14-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 324.13 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 3287497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).