(Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide

C16H13N5S — CID 2423877

IUPAC(Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESN#CCCn1cc(/C=C(/C#N)C(N)=S)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N5S/c17-7-4-8-21-11-14(9-13(10-18)16(19)22)15(20-21)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,8H2,(H2,19,22)/b13-9-
InChIKeyNXBPNRFVIPVWKB-LCYFTJDESA-N
MW307.38 g/mol
LogP2.66
Rot. Bonds5

About (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide

(Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide (PubChem CID 2423877) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide
PubChem CID2423877
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name(Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESN#CCCn1cc(/C=C(/C#N)C(N)=S)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N5S/c17-7-4-8-21-11-14(9-13(10-18)16(19)22)15(20-21)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,8H2,(H2,19,22)/b13-9-
InChIKeyNXBPNRFVIPVWKB-LCYFTJDESA-N
XLogP2.66
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.66
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'}

Analyze (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide (CID 2423877) is (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide is N#CCCn1cc(/C=C(/C#N)C(N)=S)c(-c2ccccc2)n1.
What is the InChIKey of (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide?
The InChIKey is NXBPNRFVIPVWKB-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13N5S/c17-7-4-8-21-11-14(9-13(10-18)16(19)22)15(20-21)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,8H2,(H2,19,22)/b13-9-.
What are the key properties of (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide?
(Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide has a molecular weight of 307.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enethioamide is sourced from PubChem (CID 2423877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).