1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid

C15H11FN4O3 — CID 162655648

IUPAC1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1nc(-c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H11FN4O3/c1-8-6-12(14(22)23)19-20(8)15-17-11(7-13(21)18-15)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,22,23)(H,17,18,21)
InChIKeyZKHYNPRLCNUATF-UHFFFAOYSA-N
MW314.28 g/mol
LogP1.77
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid

1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 162655648) has the molecular formula C15H11FN4O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid
PubChem CID162655648
Molecular FormulaC15H11FN4O3
Molecular Weight314.28 g/mol
Exact Mass314.08
IUPAC Name1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1nc(-c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H11FN4O3/c1-8-6-12(14(22)23)19-20(8)15-17-11(7-13(21)18-15)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,22,23)(H,17,18,21)
InChIKeyZKHYNPRLCNUATF-UHFFFAOYSA-N
XLogP1.77
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
5-[(4-Methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 154636998
1-Benzyl-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168271053
1-[(3,4-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276085
1-[(2-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276760
5-[(4-Methylbenzoyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168279771
5-[(4-Ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168280360
1-(Cyclohexylmethyl)-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168283280
5-[(4-Acetylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168293389
1-[(3-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168293652
1-[(3,5-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168297588
2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 162652413

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid (CID 162655648) is 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1nc(-c2ccc(F)cc2)cc(=O)[nH]1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is ZKHYNPRLCNUATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3/c1-8-6-12(14(22)23)19-20(8)15-17-11(7-13(21)18-15)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,22,23)(H,17,18,21).
What are the key properties of 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid?
1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 314.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 162655648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).