[4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone

C34H35N3O5 — CID 145193950

IUPAC[4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)n(-c3ccc(C(=O)N4CCCC4)cc3)n2)cc1OC
InChIInChI=1S/C34H35N3O5/c1-39-30-17-9-24(21-32(30)41-3)7-13-27-23-29(14-8-25-10-18-31(40-2)33(22-25)42-4)37(35-27)28-15-11-26(12-16-28)34(38)36-19-5-6-20-36/h7-18,21-23H,5-6,19-20H2,1-4H3/b13-7+,14-8+
InChIKeyAQGTWFUQJIDGRT-FNCQTZNRSA-N
MW565.67 g/mol
LogP6.48
Rot. Bonds10

About [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 145193950) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID145193950
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Name[4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)n(-c3ccc(C(=O)N4CCCC4)cc3)n2)cc1OC
InChIInChI=1S/C34H35N3O5/c1-39-30-17-9-24(21-32(30)41-3)7-13-27-23-29(14-8-25-10-18-31(40-2)33(22-25)42-4)37(35-27)28-15-11-26(12-16-28)34(38)36-19-5-6-20-36/h7-18,21-23H,5-6,19-20H2,1-4H3/b13-7+,14-8+
InChIKeyAQGTWFUQJIDGRT-FNCQTZNRSA-N
XLogP6.48
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 145193950) is [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone is COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)n(-c3ccc(C(=O)N4CCCC4)cc3)n2)cc1OC.
What is the InChIKey of [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is AQGTWFUQJIDGRT-FNCQTZNRSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-39-30-17-9-24(21-32(30)41-3)7-13-27-23-29(14-8-25-10-18-31(40-2)33(22-25)42-4)37(35-27)28-15-11-26(12-16-28)34(38)36-19-5-6-20-36/h7-18,21-23H,5-6,19-20H2,1-4H3/b13-7+,14-8+.
What are the key properties of [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 565.67 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 145193950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).