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

C13H9F3N4O — CID 135782168

IUPAC2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1cnn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)c1
InChIInChI=1S/C13H9F3N4O/c1-7-5-17-20(6-7)12-18-10-3-2-8(13(14,15)16)4-9(10)11(21)19-12/h2-6H,1H3,(H,18,19,21)
InChIKeyBZXFAGBJVYYWRN-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.44
Rot. Bonds1

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

2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 135782168) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID135782168
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1cnn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)c1
InChIInChI=1S/C13H9F3N4O/c1-7-5-17-20(6-7)12-18-10-3-2-8(13(14,15)16)4-9(10)11(21)19-12/h2-6H,1H3,(H,18,19,21)
InChIKeyBZXFAGBJVYYWRN-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

1-(2,4-dimethylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135500641
1-(4-oxo-6-o-tolyl-3,4-dihydro-quinazolin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 135895253
N,N-dimethyl-5-[(3-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide
CID 700633
5-(2-Fluoro-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid diethylamide
CID 1350803
2-(3,5-dimethyl-1H-pyrazol-1-yl)quinazolin-4(3H)-one
CID 135472230
6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136598555
N-cyclopentyl-5-methyl-1-(4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxamide
CID 137049239
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
6-(1-Methyl-1H-pyrazol-4-yl)-4(3h)-quinazolinone
CID 136315995
1,2,3-Benzotriazin-4(3H)-one, 3-(1-methyl-1H-pyrazol-5-yl)-
CID 3076447
N,N-diethyl-5-[(3-fluorobenzoyl)amino]-1-phenylpyrazole-4-carboxamide
CID 2274983

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 135782168) is 2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one is Cc1cnn(-c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is BZXFAGBJVYYWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-7-5-17-20(6-7)12-18-10-3-2-8(13(14,15)16)4-9(10)11(21)19-12/h2-6H,1H3,(H,18,19,21).
What are the key properties of 2-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
2-(4-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-(4-methylpyrazol-1-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135782168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).