4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile

C25H21N3O6 — CID 171353779

IUPAC4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile
SMILESCOc1ccc(C2=NN(C(=O)c3cc(O)c(O)c(O)c3)C(c3ccc(C#N)cc3)C2)cc1OC
InChIInChI=1S/C25H21N3O6/c1-33-22-8-7-16(11-23(22)34-2)18-12-19(15-5-3-14(13-26)4-6-15)28(27-18)25(32)17-9-20(29)24(31)21(30)10-17/h3-11,19,29-31H,12H2,1-2H3
InChIKeyVUSCRSJHJWHNGU-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.68
Rot. Bonds5

About 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile

4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile (PubChem CID 171353779) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile
PubChem CID171353779
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile
SMILESCOc1ccc(C2=NN(C(=O)c3cc(O)c(O)c(O)c3)C(c3ccc(C#N)cc3)C2)cc1OC
InChIInChI=1S/C25H21N3O6/c1-33-22-8-7-16(11-23(22)34-2)18-12-19(15-5-3-14(13-26)4-6-15)28(27-18)25(32)17-9-20(29)24(31)21(30)10-17/h3-11,19,29-31H,12H2,1-2H3
InChIKeyVUSCRSJHJWHNGU-UHFFFAOYSA-N
XLogP3.68
TPSA135.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 40979345
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
(2-chlorophenyl)-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3284782
1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186114
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7165197
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4051947
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
5-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3414772

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile (CID 171353779) is 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile is COc1ccc(C2=NN(C(=O)c3cc(O)c(O)c(O)c3)C(c3ccc(C#N)cc3)C2)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile?
The InChIKey is VUSCRSJHJWHNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-33-22-8-7-16(11-23(22)34-2)18-12-19(15-5-3-14(13-26)4-6-15)28(27-18)25(32)17-9-20(29)24(31)21(30)10-17/h3-11,19,29-31H,12H2,1-2H3.
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile?
4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile has a molecular weight of 459.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile is sourced from PubChem (CID 171353779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).