2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide

C22H17N5S — CID 2900619

IUPAC2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide
SMILESN#CCCn1cc(C=C(C#N)C(N)=S)c(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C22H17N5S/c23-11-4-12-27-15-20(13-19(14-24)22(25)28)21(26-27)18-9-7-17(8-10-18)16-5-2-1-3-6-16/h1-3,5-10,13,15H,4,12H2,(H2,25,28)
InChIKeyRZOUVDVTYWAPJH-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.32
Rot. Bonds6

About 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide

2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide (PubChem CID 2900619) has the molecular formula C22H17N5S and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide
PubChem CID2900619
Molecular FormulaC22H17N5S
Molecular Weight383.48 g/mol
Exact Mass383.12
IUPAC Name2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide
SMILESN#CCCn1cc(C=C(C#N)C(N)=S)c(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C22H17N5S/c23-11-4-12-27-15-20(13-19(14-24)22(25)28)21(26-27)18-9-7-17(8-10-18)16-5-2-1-3-6-16/h1-3,5-10,13,15H,4,12H2,(H2,25,28)
InChIKeyRZOUVDVTYWAPJH-UHFFFAOYSA-N
XLogP4.32
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
CID 7755123
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-N-cyclohexylprop-2-enamide
CID 8862067
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 7165581
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389804
3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8855126
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 7712827
3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 2389841
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide (CID 2900619) is 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide is N#CCCn1cc(C=C(C#N)C(N)=S)c(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide?
The InChIKey is RZOUVDVTYWAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5S/c23-11-4-12-27-15-20(13-19(14-24)22(25)28)21(26-27)18-9-7-17(8-10-18)16-5-2-1-3-6-16/h1-3,5-10,13,15H,4,12H2,(H2,25,28).
What are the key properties of 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide?
2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide has a molecular weight of 383.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide is sourced from PubChem (CID 2900619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).