(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C27H28N4O3 — CID 60602835

IUPAC(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)c2cnn(C(C)C)c2)cc1OC
InChIInChI=1S/C27H28N4O3/c1-19(2)31-18-23(15-28-31)24(32)12-10-22-17-30(16-20-8-6-5-7-9-20)29-27(22)21-11-13-25(33-3)26(14-21)34-4/h5-15,17-19H,16H2,1-4H3/b12-10+
InChIKeyRAYZTSNDBGLBKN-ZRDIBKRKSA-N
MW456.55 g/mol
LogP5.29
Rot. Bonds9

About (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 60602835) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID60602835
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)c2cnn(C(C)C)c2)cc1OC
InChIInChI=1S/C27H28N4O3/c1-19(2)31-18-23(15-28-31)24(32)12-10-22-17-30(16-20-8-6-5-7-9-20)29-27(22)21-11-13-25(33-3)26(14-21)34-4/h5-15,17-19H,16H2,1-4H3/b12-10+
InChIKeyRAYZTSNDBGLBKN-ZRDIBKRKSA-N
XLogP5.29
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 60602835) is (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)c2cnn(C(C)C)c2)cc1OC.
What is the InChIKey of (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is RAYZTSNDBGLBKN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19(2)31-18-23(15-28-31)24(32)12-10-22-17-30(16-20-8-6-5-7-9-20)29-27(22)21-11-13-25(33-3)26(14-21)34-4/h5-15,17-19H,16H2,1-4H3/b12-10+.
What are the key properties of (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 456.55 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60602835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).