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

C25H21ClN4O — CID 39443747

IUPAC(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)/C=C/c1ccncc1
InChIInChI=1S/C25H21ClN4O/c1-29(24(31)12-7-19-13-15-27-16-14-19)17-21-18-30(23-5-3-2-4-6-23)28-25(21)20-8-10-22(26)11-9-20/h2-16,18H,17H2,1H3/b12-7+
InChIKeyLXDUFAOWXRQJNZ-KPKJPENVSA-N
MW428.92 g/mol
LogP5.26
Rot. Bonds6

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

(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide (PubChem CID 39443747) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide
PubChem CID39443747
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)/C=C/c1ccncc1
InChIInChI=1S/C25H21ClN4O/c1-29(24(31)12-7-19-13-15-27-16-14-19)17-21-18-30(23-5-3-2-4-6-23)28-25(21)20-8-10-22(26)11-9-20/h2-16,18H,17H2,1H3/b12-7+
InChIKeyLXDUFAOWXRQJNZ-KPKJPENVSA-N
XLogP5.26
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 17457526
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 52669341
(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 39763774
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-yl)-N-methylprop-2-enamide
CID 9140775
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17457554
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9227007
3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 29465075
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide (CID 39443747) is (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)/C=C/c1ccncc1.
What is the InChIKey of (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide?
The InChIKey is LXDUFAOWXRQJNZ-KPKJPENVSA-N. The full InChI is InChI=1S/C25H21ClN4O/c1-29(24(31)12-7-19-13-15-27-16-14-19)17-21-18-30(23-5-3-2-4-6-23)28-25(21)20-8-10-22(26)11-9-20/h2-16,18H,17H2,1H3/b12-7+.
What are the key properties of (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide?
(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide has a molecular weight of 428.92 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 39443747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).