5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile

C11H10N4S — CID 138811067

IUPAC5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(CS)nn(-c2ccccc2)c1N
InChIInChI=1S/C11H10N4S/c12-6-9-10(7-16)14-15(11(9)13)8-4-2-1-3-5-8/h1-5,16H,7,13H2
InChIKeyXHWBXNAYMAKDJA-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.76
Rot. Bonds2

About 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile

5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile (PubChem CID 138811067) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile
PubChem CID138811067
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(CS)nn(-c2ccccc2)c1N
InChIInChI=1S/C11H10N4S/c12-6-9-10(7-16)14-15(11(9)13)8-4-2-1-3-5-8/h1-5,16H,7,13H2
InChIKeyXHWBXNAYMAKDJA-UHFFFAOYSA-N
XLogP1.76
TPSA67.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 89005492
5-amino-1-phenyl-3-[3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
CID 133409093
2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-N-(4-methylphenyl)acetamide
CID 139822594
5-amino-3-(cyanomethyl)-1-(4-fluorophenyl)pyrazole-4-carbonitrile
CID 2444887
5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile
CID 45034657
5-amino-3-(3-fluorophenyl)-1-phenylpyrazole-4-carbonitrile
CID 22309810
5-amino-3-(2-fluorophenyl)-1-phenylpyrazole-4-carbonitrile
CID 22309777
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 134006715
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879
3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile
CID 102825781
5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole
CID 55905030
5-amino-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 132547191

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile (CID 138811067) is 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile is N#Cc1c(CS)nn(-c2ccccc2)c1N.
What is the InChIKey of 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile?
The InChIKey is XHWBXNAYMAKDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c12-6-9-10(7-16)14-15(11(9)13)8-4-2-1-3-5-8/h1-5,16H,7,13H2.
What are the key properties of 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile?
5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile has a molecular weight of 230.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 138811067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).