N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide

C22H19F3N6O2 — CID 55555287

IUPACN'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
SMILESCCn1c(NNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)nc2ccccc2c1=O
InChIInChI=1S/C22H19F3N6O2/c1-3-30-20(33)16-9-4-5-10-18(16)27-21(30)29-28-19(32)17-12-26-31(13(17)2)15-8-6-7-14(11-15)22(23,24)25/h4-12H,3H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyXWSWPNQNOREGKU-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.69
Rot. Bonds5

About N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide

N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide (PubChem CID 55555287) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
PubChem CID55555287
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC NameN'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
SMILESCCn1c(NNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)nc2ccccc2c1=O
InChIInChI=1S/C22H19F3N6O2/c1-3-30-20(33)16-9-4-5-10-18(16)27-21(30)29-28-19(32)17-12-26-31(13(17)2)15-8-6-7-14(11-15)22(23,24)25/h4-12H,3H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyXWSWPNQNOREGKU-UHFFFAOYSA-N
XLogP3.69
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 24666388
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-(1-ethylbenzimidazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33196970
N'-(3-ethyl-4-oxoquinazolin-2-yl)-3,4-dimethylbenzohydrazide
CID 51251526
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572
N'-(3-ethyl-4-oxoquinazolin-2-yl)-1-methylindole-3-carbohydrazide
CID 46554469
N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-phenylquinoline-4-carbohydrazide
CID 24598204
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
3-bromo-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-hydroxy-5-methylbenzohydrazide
CID 55940700
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458
N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-oxo-1H-quinoline-4-carbohydrazide
CID 18289419

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide?
The IUPAC name of N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide (CID 55555287) is N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide?
The canonical SMILES for N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide is CCn1c(NNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)nc2ccccc2c1=O.
What is the InChIKey of N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide?
The InChIKey is XWSWPNQNOREGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-3-30-20(33)16-9-4-5-10-18(16)27-21(30)29-28-19(32)17-12-26-31(13(17)2)15-8-6-7-14(11-15)22(23,24)25/h4-12H,3H2,1-2H3,(H,27,29)(H,28,32).
What are the key properties of N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide?
N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide has a molecular weight of 456.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide is sourced from PubChem (CID 55555287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).