(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide

C29H27N5O3 — CID 25357944

IUPAC(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCc2cn3ccccc3n2)cc1OC
InChIInChI=1S/C29H27N5O3/c1-36-25-13-11-21(18-26(25)37-2)29-22(19-34(32-29)24-8-4-3-5-9-24)12-14-28(35)30-16-15-23-20-33-17-7-6-10-27(33)31-23/h3-14,17-20H,15-16H2,1-2H3,(H,30,35)/b14-12+
InChIKeyYSTVSVYRGSEFJO-WYMLVPIESA-N
MW493.57 g/mol
LogP4.58
Rot. Bonds9

About (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide

(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide (PubChem CID 25357944) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
PubChem CID25357944
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCc2cn3ccccc3n2)cc1OC
InChIInChI=1S/C29H27N5O3/c1-36-25-13-11-21(18-26(25)37-2)29-22(19-34(32-29)24-8-4-3-5-9-24)12-14-28(35)30-16-15-23-20-33-17-7-6-10-27(33)31-23/h3-14,17-20H,15-16H2,1-2H3,(H,30,35)/b14-12+
InChIKeyYSTVSVYRGSEFJO-WYMLVPIESA-N
XLogP4.58
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
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-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide (CID 25357944) is (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCc2cn3ccccc3n2)cc1OC.
What is the InChIKey of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide?
The InChIKey is YSTVSVYRGSEFJO-WYMLVPIESA-N. The full InChI is InChI=1S/C29H27N5O3/c1-36-25-13-11-21(18-26(25)37-2)29-22(19-34(32-29)24-8-4-3-5-9-24)12-14-28(35)30-16-15-23-20-33-17-7-6-10-27(33)31-23/h3-14,17-20H,15-16H2,1-2H3,(H,30,35)/b14-12+.
What are the key properties of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide?
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide has a molecular weight of 493.57 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 25357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).