(Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

C28H27N3O5 — CID 127052009

IUPAC(Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27N3O5/c1-33-22-12-10-19(11-13-22)27-23(18-31(30-27)21-8-6-5-7-9-21)24(32)14-15-29-20-16-25(34-2)28(36-4)26(17-20)35-3/h5-18,29H,1-4H3/b15-14-
InChIKeyGCZYBEDOXVFMGX-PFONDFGASA-N
MW485.54 g/mol
LogP5.38
Rot. Bonds10

About (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one

(Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (PubChem CID 127052009) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
PubChem CID127052009
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27N3O5/c1-33-22-12-10-19(11-13-22)27-23(18-31(30-27)21-8-6-5-7-9-21)24(32)14-15-29-20-16-25(34-2)28(36-4)26(17-20)35-3/h5-18,29H,1-4H3/b15-14-
InChIKeyGCZYBEDOXVFMGX-PFONDFGASA-N
XLogP5.38
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one
CID 127050794
(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
CID 127049542
(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one
CID 127049539
3-(3-methylphenyl)-1-phenyl-N-(3,4,5-trimethoxyphenyl)pyrazole-4-carboxamide
CID 26101953
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
(4-formyl-2-methoxyphenyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2333893
N'-(2,4-dimethoxybenzoyl)-1,3-diphenylpyrazole-4-carbohydrazide
CID 24512976
N-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55576920
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70687976
N-(2,5-dimethylpyrazol-3-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55669333

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one (CID 127052009) is (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
The InChIKey is GCZYBEDOXVFMGX-PFONDFGASA-N. The full InChI is InChI=1S/C28H27N3O5/c1-33-22-12-10-19(11-13-22)27-23(18-31(30-27)21-8-6-5-7-9-21)24(32)14-15-29-20-16-25(34-2)28(36-4)26(17-20)35-3/h5-18,29H,1-4H3/b15-14-.
What are the key properties of (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one?
(Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one has a molecular weight of 485.54 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 127052009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).