2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide

C21H18N4O2S — CID 4990557

IUPAC2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(N)=S)cc1OC
InChIInChI=1S/C21H18N4O2S/c1-26-18-9-8-14(11-19(18)27-2)20-16(10-15(12-22)21(23)28)13-25(24-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3,(H2,23,28)
InChIKeyYFGAOCVNGJLQAN-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.75
Rot. Bonds6

About 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide

2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide (PubChem CID 4990557) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
PubChem CID4990557
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(N)=S)cc1OC
InChIInChI=1S/C21H18N4O2S/c1-26-18-9-8-14(11-19(18)27-2)20-16(10-15(12-22)21(23)28)13-25(24-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3,(H2,23,28)
InChIKeyYFGAOCVNGJLQAN-UHFFFAOYSA-N
XLogP3.75
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024
(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2424458
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807122
(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
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide (CID 4990557) is 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide is COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(N)=S)cc1OC.
What is the InChIKey of 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The InChIKey is YFGAOCVNGJLQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-26-18-9-8-14(11-19(18)27-2)20-16(10-15(12-22)21(23)28)13-25(24-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3,(H2,23,28).
What are the key properties of 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide has a molecular weight of 390.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide is sourced from PubChem (CID 4990557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).