(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide

C23H23ClN4O2 — CID 9227007

IUPAC(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCN(C)C(=O)CN(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O2/c1-26(2)22(30)16-27(3)21(29)14-11-18-15-28(20-7-5-4-6-8-20)25-23(18)17-9-12-19(24)13-10-17/h4-15H,16H2,1-3H3/b14-11+
InChIKeySOCRAXBRHUBMLO-SDNWHVSQSA-N
MW422.92 g/mol
LogP3.75
Rot. Bonds6

About (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9227007) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9227007
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCN(C)C(=O)CN(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O2/c1-26(2)22(30)16-27(3)21(29)14-11-18-15-28(20-7-5-4-6-8-20)25-23(18)17-9-12-19(24)13-10-17/h4-15H,16H2,1-3H3/b14-11+
InChIKeySOCRAXBRHUBMLO-SDNWHVSQSA-N
XLogP3.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.75
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

(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 42893938
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9475514
(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide
CID 39443747
3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770992
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 152756141
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9227007) is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide is CN(C)C(=O)CN(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is SOCRAXBRHUBMLO-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-26(2)22(30)16-27(3)21(29)14-11-18-15-28(20-7-5-4-6-8-20)25-23(18)17-9-12-19(24)13-10-17/h4-15H,16H2,1-3H3/b14-11+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 422.92 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9227007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).