4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide

C25H26N4O3 — CID 60607220

IUPAC4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCOC(C(N)=O)C2)cc1
InChIInChI=1S/C25H26N4O3/c1-18-7-9-20(10-8-18)24-21(16-29(27-24)15-19-5-3-2-4-6-19)11-12-23(30)28-13-14-32-22(17-28)25(26)31/h2-12,16,22H,13-15,17H2,1H3,(H2,26,31)/b12-11+
InChIKeyIAIRYCDLVREYDD-VAWYXSNFSA-N
MW430.51 g/mol
LogP2.63
Rot. Bonds6

About 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide

4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide (PubChem CID 60607220) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide
PubChem CID60607220
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCOC(C(N)=O)C2)cc1
InChIInChI=1S/C25H26N4O3/c1-18-7-9-20(10-8-18)24-21(16-29(27-24)15-19-5-3-2-4-6-19)11-12-23(30)28-13-14-32-22(17-28)25(26)31/h2-12,16,22H,13-15,17H2,1H3,(H2,26,31)/b12-11+
InChIKeyIAIRYCDLVREYDD-VAWYXSNFSA-N
XLogP2.63
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide?
The IUPAC name of 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide (CID 60607220) is 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide.
What is the SMILES notation for 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide?
The canonical SMILES for 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide is Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCOC(C(N)=O)C2)cc1.
What is the InChIKey of 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide?
The InChIKey is IAIRYCDLVREYDD-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-18-7-9-20(10-8-18)24-21(16-29(27-24)15-19-5-3-2-4-6-19)11-12-23(30)28-13-14-32-22(17-28)25(26)31/h2-12,16,22H,13-15,17H2,1H3,(H2,26,31)/b12-11+.
What are the key properties of 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide?
4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide is sourced from PubChem (CID 60607220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).