3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide

C15H11F4N5OS — CID 155028372

IUPAC3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide
SMILESCNC(=O)N1c2c(C#N)c(SC)nn2-c2ccccc2C1(F)C(F)(F)F
InChIInChI=1S/C15H11F4N5OS/c1-21-13(25)23-12-8(7-20)11(26-2)22-24(12)10-6-4-3-5-9(10)14(23,16)15(17,18)19/h3-6H,1-2H3,(H,21,25)
InChIKeyHVMHKZCUMPFRJV-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.31
Rot. Bonds1

About 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide

3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide (PubChem CID 155028372) has the molecular formula C15H11F4N5OS and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide
PubChem CID155028372
Molecular FormulaC15H11F4N5OS
Molecular Weight385.35 g/mol
Exact Mass385.06
IUPAC Name3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide
SMILESCNC(=O)N1c2c(C#N)c(SC)nn2-c2ccccc2C1(F)C(F)(F)F
InChIInChI=1S/C15H11F4N5OS/c1-21-13(25)23-12-8(7-20)11(26-2)22-24(12)10-6-4-3-5-9(10)14(23,16)15(17,18)19/h3-6H,1-2H3,(H,21,25)
InChIKeyHVMHKZCUMPFRJV-UHFFFAOYSA-N
XLogP3.31
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
CID 102591056
5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 59601311
2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile
CID 134183428
5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 55235580
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide
CID 18557304
(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 70665293
1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 82362107
trimethyl 7-[(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)amino]-3-methylsulfanyl-4,8-dioxo-1-phenyl-5H-pyrazolo[5,4-e]indolizine-5,5a,6-tricarboxylate
CID 10794930
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
2,6-bis(9,9-diphenylacridin-10-yl)benzonitrile
CID 132850576
N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55844623
1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 82527578

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide?
The IUPAC name of 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide (CID 155028372) is 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide.
What is the SMILES notation for 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide?
The canonical SMILES for 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide is CNC(=O)N1c2c(C#N)c(SC)nn2-c2ccccc2C1(F)C(F)(F)F.
What is the InChIKey of 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide?
The InChIKey is HVMHKZCUMPFRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5OS/c1-21-13(25)23-12-8(7-20)11(26-2)22-24(12)10-6-4-3-5-9(10)14(23,16)15(17,18)19/h3-6H,1-2H3,(H,21,25).
What are the key properties of 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide?
3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide has a molecular weight of 385.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-fluoro-N-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]quinazoline-4-carboxamide is sourced from PubChem (CID 155028372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).