9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile

C16H11ClF3N5O2S — CID 155028453

IUPAC9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
SMILESCS(=O)c1c(C#N)nn2c1NC(CO)(CC#N)c1cc(C(F)(F)F)cc(Cl)c1-2
InChIInChI=1S/C16H11ClF3N5O2S/c1-28(27)13-11(6-22)24-25-12-9(4-8(5-10(12)17)16(18,19)20)15(7-26,2-3-21)23-14(13)25/h4-5,23,26H,2,7H2,1H3
InChIKeyGPFFESIDUFUHJG-UHFFFAOYSA-N
MW429.81 g/mol
LogP2.68
Rot. Bonds3

About 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile

9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile (PubChem CID 155028453) has the molecular formula C16H11ClF3N5O2S and a molecular weight of 429.81 g/mol. Its IUPAC name is 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile.

Molecular Properties

Compound Name9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
PubChem CID155028453
Molecular FormulaC16H11ClF3N5O2S
Molecular Weight429.81 g/mol
Exact Mass429.03
IUPAC Name9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
SMILESCS(=O)c1c(C#N)nn2c1NC(CO)(CC#N)c1cc(C(F)(F)F)cc(Cl)c1-2
InChIInChI=1S/C16H11ClF3N5O2S/c1-28(27)13-11(6-22)24-25-12-9(4-8(5-10(12)17)16(18,19)20)15(7-26,2-3-21)23-14(13)25/h4-5,23,26H,2,7H2,1H3
InChIKeyGPFFESIDUFUHJG-UHFFFAOYSA-N
XLogP2.68
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile
CID 161231655
9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028459
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005347
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440
9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028426
9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028447
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate
CID 155028473
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile
CID 46910431
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
CID 87443952

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?
The IUPAC name of 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile (CID 155028453) is 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile.
What is the SMILES notation for 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?
The canonical SMILES for 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile is CS(=O)c1c(C#N)nn2c1NC(CO)(CC#N)c1cc(C(F)(F)F)cc(Cl)c1-2.
What is the InChIKey of 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?
The InChIKey is GPFFESIDUFUHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2S/c1-28(27)13-11(6-22)24-25-12-9(4-8(5-10(12)17)16(18,19)20)15(7-26,2-3-21)23-14(13)25/h4-5,23,26H,2,7H2,1H3.
What are the key properties of 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?
9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile has a molecular weight of 429.81 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile is sourced from PubChem (CID 155028453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).