(Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

C30H31N3O7 — CID 127051967

IUPAC(Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H31N3O7/c1-35-24-14-19(15-25(36-2)29(24)39-5)28-22(18-33(32-28)21-10-8-7-9-11-21)23(34)12-13-31-20-16-26(37-3)30(40-6)27(17-20)38-4/h7-18,31H,1-6H3/b13-12-
InChIKeyJFUCGYAMBXSBPL-SEYXRHQNSA-N
MW545.59 g/mol
LogP5.40
Rot. Bonds12

About (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

(Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (PubChem CID 127051967) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
PubChem CID127051967
Molecular FormulaC30H31N3O7
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Name(Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H31N3O7/c1-35-24-14-19(15-25(36-2)29(24)39-5)28-22(18-33(32-28)21-10-8-7-9-11-21)23(34)12-13-31-20-16-26(37-3)30(40-6)27(17-20)38-4/h7-18,31H,1-6H3/b13-12-
InChIKeyJFUCGYAMBXSBPL-SEYXRHQNSA-N
XLogP5.40
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (CID 127051967) is (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The InChIKey is JFUCGYAMBXSBPL-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-35-24-14-19(15-25(36-2)29(24)39-5)28-22(18-33(32-28)21-10-8-7-9-11-21)23(34)12-13-31-20-16-26(37-3)30(40-6)27(17-20)38-4/h7-18,31H,1-6H3/b13-12-.
What are the key properties of (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
(Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one has a molecular weight of 545.59 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 127051967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).