(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide

C25H26N4O2 — CID 9187736

IUPAC(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccc(OC)c1
InChIInChI=1S/C25H26N4O2/c1-3-4-13-27-25(30)21(16-26)14-22-18-29(17-19-9-6-5-7-10-19)28-24(22)20-11-8-12-23(15-20)31-2/h5-12,14-15,18H,3-4,13,17H2,1-2H3,(H,27,30)/b21-14+
InChIKeyGQSOABLPVNANIW-KGENOOAVSA-N
MW414.51 g/mol
LogP4.43
Rot. Bonds9

About (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide

(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide (PubChem CID 9187736) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide
PubChem CID9187736
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccc(OC)c1
InChIInChI=1S/C25H26N4O2/c1-3-4-13-27-25(30)21(16-26)14-22-18-29(17-19-9-6-5-7-10-19)28-24(22)20-11-8-12-23(15-20)31-2/h5-12,14-15,18H,3-4,13,17H2,1-2H3,(H,27,30)/b21-14+
InChIKeyGQSOABLPVNANIW-KGENOOAVSA-N
XLogP4.43
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 9340835
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile
CID 74274578
3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505342
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661
(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 18806288
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 9252435
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840
(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108833876
N-[(Z)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9142622

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide (CID 9187736) is (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccc(OC)c1.
What is the InChIKey of (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide?
The InChIKey is GQSOABLPVNANIW-KGENOOAVSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-3-4-13-27-25(30)21(16-26)14-22-18-29(17-19-9-6-5-7-10-19)28-24(22)20-11-8-12-23(15-20)31-2/h5-12,14-15,18H,3-4,13,17H2,1-2H3,(H,27,30)/b21-14+.
What are the key properties of (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide?
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 9187736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).