(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C27H23N3O3 — CID 18807122

IUPAC(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H23N3O3/c1-31-24-12-9-19(10-13-24)27-22(18-30(29-27)23-7-5-4-6-8-23)15-21(17-28)20-11-14-25(32-2)26(16-20)33-3/h4-16,18H,1-3H3/b21-15-
InChIKeyPTYYUTKNUSEDDG-QNGOZBTKSA-N
MW437.50 g/mol
LogP5.63
Rot. Bonds7

About (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 18807122) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID18807122
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H23N3O3/c1-31-24-12-9-19(10-13-24)27-22(18-30(29-27)23-7-5-4-6-8-23)15-21(17-28)20-11-14-25(32-2)26(16-20)33-3/h4-16,18H,1-3H3/b21-15-
InChIKeyPTYYUTKNUSEDDG-QNGOZBTKSA-N
XLogP5.63
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4710376
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,1-diphenylmethanimine
CID 2488828
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2424458
(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 2091693
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 18807122) is (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is PTYYUTKNUSEDDG-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-31-24-12-9-19(10-13-24)27-22(18-30(29-27)23-7-5-4-6-8-23)15-21(17-28)20-11-14-25(32-2)26(16-20)33-3/h4-16,18H,1-3H3/b21-15-.
What are the key properties of (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 437.50 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 18807122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).