3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile

C23H26N4O2S — CID 139984489

IUPAC3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile
SMILESCC(c1ccc(-c2ccccc2)cc1)c1nn(CCC#N)c(N)c1CCS(C)(=O)=O
InChIInChI=1S/C23H26N4O2S/c1-17(18-9-11-20(12-10-18)19-7-4-3-5-8-19)22-21(13-16-30(2,28)29)23(25)27(26-22)15-6-14-24/h3-5,7-12,17H,6,13,15-16,25H2,1-2H3
InChIKeyXFAQDLZOFIHHBC-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.78
Rot. Bonds8

About 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile

3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile (PubChem CID 139984489) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile
PubChem CID139984489
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile
SMILESCC(c1ccc(-c2ccccc2)cc1)c1nn(CCC#N)c(N)c1CCS(C)(=O)=O
InChIInChI=1S/C23H26N4O2S/c1-17(18-9-11-20(12-10-18)19-7-4-3-5-8-19)22-21(13-16-30(2,28)29)23(25)27(26-22)15-6-14-24/h3-5,7-12,17H,6,13,15-16,25H2,1-2H3
InChIKeyXFAQDLZOFIHHBC-UHFFFAOYSA-N
XLogP3.78
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile (CID 139984489) is 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile is CC(c1ccc(-c2ccccc2)cc1)c1nn(CCC#N)c(N)c1CCS(C)(=O)=O.
What is the InChIKey of 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile?
The InChIKey is XFAQDLZOFIHHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-17(18-9-11-20(12-10-18)19-7-4-3-5-8-19)22-21(13-16-30(2,28)29)23(25)27(26-22)15-6-14-24/h3-5,7-12,17H,6,13,15-16,25H2,1-2H3.
What are the key properties of 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile?
3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile has a molecular weight of 422.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-(2-methylsulfonylethyl)-3-[1-(4-phenylphenyl)ethyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 139984489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).