(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide

C20H18ClN3O2 — CID 86968467

IUPAC(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClN3O2/c1-26-19-5-3-2-4-16(19)6-11-20(25)22-12-15-13-23-24(14-15)18-9-7-17(21)8-10-18/h2-11,13-14H,12H2,1H3,(H,22,25)/b11-6+
InChIKeyBTKPRZQCGVAHHJ-IZZDOVSWSA-N
MW367.84 g/mol
LogP3.86
Rot. Bonds6

About (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 86968467) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID86968467
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClN3O2/c1-26-19-5-3-2-4-16(19)6-11-20(25)22-12-15-13-23-24(14-15)18-9-7-17(21)8-10-18/h2-11,13-14H,12H2,1H3,(H,22,25)/b11-6+
InChIKeyBTKPRZQCGVAHHJ-IZZDOVSWSA-N
XLogP3.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 9217685
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617871
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 86968616
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111581103
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 19290554
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 47046691
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide
CID 86968573

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 86968467) is (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is BTKPRZQCGVAHHJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-26-19-5-3-2-4-16(19)6-11-20(25)22-12-15-13-23-24(14-15)18-9-7-17(21)8-10-18/h2-11,13-14H,12H2,1H3,(H,22,25)/b11-6+.
What are the key properties of (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 367.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 86968467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).