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

C12H10FN3O3 — CID 4056301

IUPAC3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C12H10FN3O3/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)
InChIKeyKNTGREITNNJTAS-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.51
Rot. Bonds3

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

3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 4056301) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID4056301
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C12H10FN3O3/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)
InChIKeyKNTGREITNNJTAS-UHFFFAOYSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 4056301) is 3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(=O)Nc2cccc(F)c2)cc1C(=O)O.
What is the InChIKey of 3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is KNTGREITNNJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/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-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 263.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 4056301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).