5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile

C17H13ClN4S — CID 45034657

IUPAC5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)cc2)nn(-c2ccccc2)c1N
InChIInChI=1S/C17H13ClN4S/c18-13-8-6-12(7-9-13)11-23-17-15(10-19)16(20)22(21-17)14-4-2-1-3-5-14/h1-9H,11,20H2
InChIKeyJIRUUXCJUOISOP-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.27
Rot. Bonds4

About 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 45034657) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID45034657
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)cc2)nn(-c2ccccc2)c1N
InChIInChI=1S/C17H13ClN4S/c18-13-8-6-12(7-9-13)11-23-17-15(10-19)16(20)22(21-17)14-4-2-1-3-5-14/h1-9H,11,20H2
InChIKeyJIRUUXCJUOISOP-UHFFFAOYSA-N
XLogP4.27
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile
CID 138811067
5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 14362916
5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286804
3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2390753
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
CID 1484452
3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 115577669
5-amino-3-(2-fluorophenyl)-1-phenylpyrazole-4-carbonitrile
CID 22309777
5-amino-3-(3-fluorophenyl)-1-phenylpyrazole-4-carbonitrile
CID 22309810
3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 12008570
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
5-amino-1-(4-chlorophenyl)-3-propan-2-yloxypyrazole-4-carbonitrile
CID 16781544
1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
CID 102309856

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile (CID 45034657) is 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile is N#Cc1c(SCc2ccc(Cl)cc2)nn(-c2ccccc2)c1N.
What is the InChIKey of 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is JIRUUXCJUOISOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c18-13-8-6-12(7-9-13)11-23-17-15(10-19)16(20)22(21-17)14-4-2-1-3-5-14/h1-9H,11,20H2.
What are the key properties of 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 340.84 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 45034657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).