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

C20H16N4OS — CID 2393024

IUPAC(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=S)c1
InChIInChI=1S/C20H16N4OS/c1-25-18-9-5-6-14(11-18)19-16(10-15(12-21)20(22)26)13-24(23-19)17-7-3-2-4-8-17/h2-11,13H,1H3,(H2,22,26)/b15-10-
InChIKeyIFAWMNHGEMECMA-GDNBJRDFSA-N
MW360.44 g/mol
LogP3.74
Rot. Bonds5

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

(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide (PubChem CID 2393024) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
PubChem CID2393024
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=S)c1
InChIInChI=1S/C20H16N4OS/c1-25-18-9-5-6-14(11-18)19-16(10-15(12-21)20(22)26)13-24(23-19)17-7-3-2-4-8-17/h2-11,13H,1H3,(H2,22,26)/b15-10-
InChIKeyIFAWMNHGEMECMA-GDNBJRDFSA-N
XLogP3.74
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.74
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

2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
(Z)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 18806276
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
N-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 2423837
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3743650
ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 4699800
ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 18806133
(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 18806288

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide (CID 2393024) is (Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide is COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=S)c1.
What is the InChIKey of (Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The InChIKey is IFAWMNHGEMECMA-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-25-18-9-5-6-14(11-18)19-16(10-15(12-21)20(22)26)13-24(23-19)17-7-3-2-4-8-17/h2-11,13H,1H3,(H2,22,26)/b15-10-.
What are the key properties of (Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide has a molecular weight of 360.44 g/mol, XLogP of 3.74, 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-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide is sourced from PubChem (CID 2393024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).