(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide

C26H31N3O3 — CID 98724103

IUPAC(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCc2cn(-c3ccccc3)nc2C)ccc1OC(C)C
InChIInChI=1S/C26H31N3O3/c1-19(2)32-24-14-12-21(17-25(24)31-4)13-15-26(30)27-16-8-9-22-18-29(28-20(22)3)23-10-6-5-7-11-23/h5-7,10-15,17-19H,8-9,16H2,1-4H3,(H,27,30)/b15-13+
InChIKeyHQFVLYXLFOKFFC-FYWRMAATSA-N
MW433.55 g/mol
LogP4.74
Rot. Bonds10

About (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide (PubChem CID 98724103) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide
PubChem CID98724103
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCc2cn(-c3ccccc3)nc2C)ccc1OC(C)C
InChIInChI=1S/C26H31N3O3/c1-19(2)32-24-14-12-21(17-25(24)31-4)13-15-26(30)27-16-8-9-22-18-29(28-20(22)3)23-10-6-5-7-11-23/h5-7,10-15,17-19H,8-9,16H2,1-4H3,(H,27,30)/b15-13+
InChIKeyHQFVLYXLFOKFFC-FYWRMAATSA-N
XLogP4.74
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 55644256
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26993496
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]propanamide
CID 46473166
(E)-N-[2-(dimethylamino)-2-phenylethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55339283
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate
CID 124734868
(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 34333135
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]prop-2-enamide
CID 33162225
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide (CID 98724103) is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCCCc2cn(-c3ccccc3)nc2C)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide?
The InChIKey is HQFVLYXLFOKFFC-FYWRMAATSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-19(2)32-24-14-12-21(17-25(24)31-4)13-15-26(30)27-16-8-9-22-18-29(28-20(22)3)23-10-6-5-7-11-23/h5-7,10-15,17-19H,8-9,16H2,1-4H3,(H,27,30)/b15-13+.
What are the key properties of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide?
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide has a molecular weight of 433.55 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide is sourced from PubChem (CID 98724103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).