(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide

C25H26N4O3 — CID 27526710

IUPAC(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H26N4O3/c1-15-6-7-18(10-16(15)2)17(3)28-25(30)20(13-26)11-21-14-27-29-24(21)19-8-9-22(31-4)23(12-19)32-5/h6-12,14,17H,1-5H3,(H,27,29)(H,28,30)/b20-11+/t17-/m1/s1
InChIKeyIHERGFGOTQGVHK-MLHZQLSASA-N
MW430.51 g/mol
LogP4.50
Rot. Bonds7

About (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide

(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide (PubChem CID 27526710) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
PubChem CID27526710
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H26N4O3/c1-15-6-7-18(10-16(15)2)17(3)28-25(30)20(13-26)11-21-14-27-29-24(21)19-8-9-22(31-4)23(12-19)32-5/h6-12,14,17H,1-5H3,(H,27,29)(H,28,30)/b20-11+/t17-/m1/s1
InChIKeyIHERGFGOTQGVHK-MLHZQLSASA-N
XLogP4.50
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559365
(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51138292
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 5051715
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 47495325
(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 166513040
(E)-3-[5-[(2S)-butan-2-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 166512985
(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166513043
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108847035

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide (CID 27526710) is (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide is COc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide?
The InChIKey is IHERGFGOTQGVHK-MLHZQLSASA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15-6-7-18(10-16(15)2)17(3)28-25(30)20(13-26)11-21-14-27-29-24(21)19-8-9-22(31-4)23(12-19)32-5/h6-12,14,17H,1-5H3,(H,27,29)(H,28,30)/b20-11+/t17-/m1/s1.
What are the key properties of (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide?
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide has a molecular weight of 430.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 27526710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).