1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid

C15H13FN4O3 — CID 174690994

IUPAC1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESCC(C)c1cc2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C15H13FN4O3/c1-7(2)9-3-10-12(4-11(9)16)18-15(19-13(10)21)20-6-8(5-17-20)14(22)23/h3-7H,1-2H3,(H,22,23)(H,18,19,21)
InChIKeyOKFAMJGHTSJANO-UHFFFAOYSA-N
MW316.29 g/mol
LogP2.07
Rot. Bonds3

About 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid

1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid (PubChem CID 174690994) has the molecular formula C15H13FN4O3 and a molecular weight of 316.29 g/mol. Its IUPAC name is 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
PubChem CID174690994
Molecular FormulaC15H13FN4O3
Molecular Weight316.29 g/mol
Exact Mass316.10
IUPAC Name1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESCC(C)c1cc2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C15H13FN4O3/c1-7(2)9-3-10-12(4-11(9)16)18-15(19-13(10)21)20-6-8(5-17-20)14(22)23/h3-7H,1-2H3,(H,22,23)(H,18,19,21)
InChIKeyOKFAMJGHTSJANO-UHFFFAOYSA-N
XLogP2.07
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
1-(7-fluoro-4-morpholin-4-yl-6-propan-2-ylquinazolin-2-yl)pyrazole-4-carboxylic acid
CID 66747741
1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108330
1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156055
1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137120301
1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
CID 135895281
1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137079126
1-(1-oxo-2,7-dihydropyrrolo[3,2-f]quinazolin-3-yl)pyrazole-4-carboxylic acid
CID 135860558
1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137128667
1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
CID 158534357
1-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156074
[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950271

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid (CID 174690994) is 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid is CC(C)c1cc2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc2cc1F.
What is the InChIKey of 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is OKFAMJGHTSJANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3/c1-7(2)9-3-10-12(4-11(9)16)18-15(19-13(10)21)20-6-8(5-17-20)14(22)23/h3-7H,1-2H3,(H,22,23)(H,18,19,21).
What are the key properties of 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid?
1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 316.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 174690994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).