5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile

C12H8ClF3N4S — CID 18005349

IUPAC5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
SMILESCSc1c(C#N)nn(-c2ccc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H8ClF3N4S/c1-21-10-8(5-17)19-20(11(10)18)9-3-2-6(4-7(9)13)12(14,15)16/h2-4H,18H2,1H3
InChIKeyOYFNHRSGJVXFON-UHFFFAOYSA-N
MW332.74 g/mol
LogP3.72
Rot. Bonds2

About 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile

5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile (PubChem CID 18005349) has the molecular formula C12H8ClF3N4S and a molecular weight of 332.74 g/mol. Its IUPAC name is 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
PubChem CID18005349
Molecular FormulaC12H8ClF3N4S
Molecular Weight332.74 g/mol
Exact Mass332.01
IUPAC Name5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
SMILESCSc1c(C#N)nn(-c2ccc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H8ClF3N4S/c1-21-10-8(5-17)19-20(11(10)18)9-3-2-6(4-7(9)13)12(14,15)16/h2-4H,18H2,1H3
InChIKeyOYFNHRSGJVXFON-UHFFFAOYSA-N
XLogP3.72
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-nitrophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552982
2-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-4-(trifluoromethyl)pyrazolo[4,3-c]pyridin-3-amine
CID 123368703
5-amino-4-[chloro(difluoro)methyl]sulfanyl-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
CID 18691529
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile
CID 13281506
5-amino-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-iodopyrazole-3-carbonitrile
CID 54234963
methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate
CID 59385336
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine
CID 90344275

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile (CID 18005349) is 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile is CSc1c(C#N)nn(-c2ccc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile?
The InChIKey is OYFNHRSGJVXFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4S/c1-21-10-8(5-17)19-20(11(10)18)9-3-2-6(4-7(9)13)12(14,15)16/h2-4H,18H2,1H3.
What are the key properties of 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile?
5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile has a molecular weight of 332.74 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile is sourced from PubChem (CID 18005349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).