(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C25H21ClN4O — CID 46635194

IUPAC(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)NCc1cccnc1
InChIInChI=1S/C25H21ClN4O/c26-23-11-5-4-10-21(23)17-30-18-22(25(29-30)20-8-2-1-3-9-20)12-13-24(31)28-16-19-7-6-14-27-15-19/h1-15,18H,16-17H2,(H,28,31)/b13-12+
InChIKeyDPBSLIAIBGRNOJ-OUKQBFOZSA-N
MW428.92 g/mol
LogP4.98
Rot. Bonds7

About (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 46635194) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID46635194
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)NCc1cccnc1
InChIInChI=1S/C25H21ClN4O/c26-23-11-5-4-10-21(23)17-30-18-22(25(29-30)20-8-2-1-3-9-20)12-13-24(31)28-16-19-7-6-14-27-15-19/h1-15,18H,16-17H2,(H,28,31)/b13-12+
InChIKeyDPBSLIAIBGRNOJ-OUKQBFOZSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049566
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 26953980
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46564913
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 55531614
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(2-methoxyethoxy)propyl]prop-2-enamide
CID 55532927
N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55915697
(E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide
CID 117055104

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 46635194) is (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)NCc1cccnc1.
What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is DPBSLIAIBGRNOJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H21ClN4O/c26-23-11-5-4-10-21(23)17-30-18-22(25(29-30)20-8-2-1-3-9-20)12-13-24(31)28-16-19-7-6-14-27-15-19/h1-15,18H,16-17H2,(H,28,31)/b13-12+.
What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 428.92 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 46635194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).