2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C16H13FN4O3 — CID 162652413

IUPAC2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1cc(C)n(-c2nc(-c3ccc(F)cc3)c(C(=O)O)c(=O)[nH]2)n1
InChIInChI=1S/C16H13FN4O3/c1-8-7-9(2)21(20-8)16-18-13(10-3-5-11(17)6-4-10)12(15(23)24)14(22)19-16/h3-7H,1-2H3,(H,23,24)(H,18,19,22)
InChIKeyZHPNZRXQQMRARL-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.08
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 162652413) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID162652413
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1cc(C)n(-c2nc(-c3ccc(F)cc3)c(C(=O)O)c(=O)[nH]2)n1
InChIInChI=1S/C16H13FN4O3/c1-8-7-9(2)21(20-8)16-18-13(10-3-5-11(17)6-4-10)12(15(23)24)14(22)19-16/h3-7H,1-2H3,(H,23,24)(H,18,19,22)
InChIKeyZHPNZRXQQMRARL-UHFFFAOYSA-N
XLogP2.08
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 162652413) is 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is Cc1cc(C)n(-c2nc(-c3ccc(F)cc3)c(C(=O)O)c(=O)[nH]2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ZHPNZRXQQMRARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-8-7-9(2)21(20-8)16-18-13(10-3-5-11(17)6-4-10)12(15(23)24)14(22)19-16/h3-7H,1-2H3,(H,23,24)(H,18,19,22).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 328.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 162652413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).