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

C13H12FN3O3 — CID 4067658

IUPAC3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)NCc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C13H12FN3O3/c1-17-11(13(19)20)6-10(16-17)12(18)15-7-8-3-2-4-9(14)5-8/h2-6H,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyWWVRSCHQBSYWMG-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.19
Rot. Bonds4

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

3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 4067658) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID4067658
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)NCc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C13H12FN3O3/c1-17-11(13(19)20)6-10(16-17)12(18)15-7-8-3-2-4-9(14)5-8/h2-6H,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyWWVRSCHQBSYWMG-UHFFFAOYSA-N
XLogP1.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 4067658) is 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(=O)NCc2cccc(F)c2)cc1C(=O)O.
What is the InChIKey of 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is WWVRSCHQBSYWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-17-11(13(19)20)6-10(16-17)12(18)15-7-8-3-2-4-9(14)5-8/h2-6H,7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 4067658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).