2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one

C13H9F3N4O — CID 135782156

IUPAC2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1ccn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)n1
InChIInChI=1S/C13H9F3N4O/c1-7-4-5-20(19-7)12-17-10-3-2-8(13(14,15)16)6-9(10)11(21)18-12/h2-6H,1H3,(H,17,18,21)
InChIKeyUBBNDSHWEOFUND-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.44
Rot. Bonds1

About 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one

2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 135782156) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID135782156
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1ccn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)n1
InChIInChI=1S/C13H9F3N4O/c1-7-4-5-20(19-7)12-17-10-3-2-8(13(14,15)16)6-9(10)11(21)18-12/h2-6H,1H3,(H,17,18,21)
InChIKeyUBBNDSHWEOFUND-UHFFFAOYSA-N
XLogP2.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-methyl-1-(6-methyl-2-pyridinyl)pyrazol-5-yl]-3H-quinazolin-4-one
CID 136254194
1-(4-oxo-6-o-tolyl-3,4-dihydro-quinazolin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 135895253
N-(4-fluorobenzyl)-5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 136081191
6-[2-(6-methyl-2-pyridinyl)pyrazol-3-yl]-3H-quinazolin-4-one
CID 136254195
N-2,4-difluorophenyl-5-methyl-1-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-4-pyrazolecarboxamide
CID 137010044
6-(5-ethyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 145983489
2-(3,5-dimethyl-1H-pyrazol-1-yl)quinazolin-4(3H)-one
CID 135472230
5-benzyl-N-cyclopentyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carboxamide
CID 137049048
N-cyclopentyl-5-methyl-1-(4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxamide
CID 137049239
2-[5-Methyl-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049246
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one
CID 137049285
4(3H)-Quinazolinone, 3-(1-methyl-1H-pyrazol-5-yl)-
CID 63995

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 135782156) is 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one is Cc1ccn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)n1.
What is the InChIKey of 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is UBBNDSHWEOFUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-7-4-5-20(19-7)12-17-10-3-2-8(13(14,15)16)6-9(10)11(21)18-12/h2-6H,1H3,(H,17,18,21).
What are the key properties of 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 294.24 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135782156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).