1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

C21H16ClF3N6O2 — CID 24666388

IUPAC1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCCn1c(NNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C21H16ClF3N6O2/c1-2-30-19(33)14-8-3-4-9-16(14)27-20(30)29-28-18(32)15-11-26-31(17(15)21(23,24)25)13-7-5-6-12(22)10-13/h3-11H,2H2,1H3,(H,27,29)(H,28,32)
InChIKeyMSVPDKLZPXUQKA-UHFFFAOYSA-N
MW476.85 g/mol
LogP4.03
Rot. Bonds5

About 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 24666388) has the molecular formula C21H16ClF3N6O2 and a molecular weight of 476.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID24666388
Molecular FormulaC21H16ClF3N6O2
Molecular Weight476.85 g/mol
Exact Mass476.10
IUPAC Name1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCCn1c(NNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C21H16ClF3N6O2/c1-2-30-19(33)14-8-3-4-9-16(14)27-20(30)29-28-18(32)15-11-26-31(17(15)21(23,24)25)13-7-5-6-12(22)10-13/h3-11H,2H2,1H3,(H,27,29)(H,28,32)
InChIKeyMSVPDKLZPXUQKA-UHFFFAOYSA-N
XLogP4.03
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.85
LogP ≤ 54.03
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

N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 55555287
1-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 33199188
N-(1-ethylbenzimidazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33196970
3-(4-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-1-phenylpyrazole-5-carbohydrazide
CID 24598199
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
3-(4-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-1-phenylpyrazole-4-carbohydrazide
CID 24598228
N'-(3-ethyl-4-oxoquinazolin-2-yl)-3,4-dimethylbenzohydrazide
CID 51251526
N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-oxo-1H-quinoline-4-carbohydrazide
CID 18289419
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
N'-(3-ethyl-4-oxoquinazolin-2-yl)-6-methylpyridine-2-carbohydrazide
CID 134001910
2-(4-chlorophenoxy)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-methylpropanehydrazide
CID 24598212

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 24666388) is 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is CCn1c(NNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is MSVPDKLZPXUQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O2/c1-2-30-19(33)14-8-3-4-9-16(14)27-20(30)29-28-18(32)15-11-26-31(17(15)21(23,24)25)13-7-5-6-12(22)10-13/h3-11H,2H2,1H3,(H,27,29)(H,28,32).
What are the key properties of 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 476.85 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 24666388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).