(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide

C22H22ClN3O2 — CID 9183564

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H22ClN3O2/c1-25(16-19-12-20(23)9-10-21(19)28-2)22(27)11-8-18-13-24-26(15-18)14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3/b11-8+
InChIKeyUSNDMWJIHMWACO-DHZHZOJOSA-N
MW395.89 g/mol
LogP4.27
Rot. Bonds7

About (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 9183564) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID9183564
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H22ClN3O2/c1-25(16-19-12-20(23)9-10-21(19)28-2)22(27)11-8-18-13-24-26(15-18)14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3/b11-8+
InChIKeyUSNDMWJIHMWACO-DHZHZOJOSA-N
XLogP4.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.27
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-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
(E)-3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268813
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9088983
(E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 33164176
(E)-3-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268812
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9417727
(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 9076758
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 55875195
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9092822
2-(5-chloro-2-methoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8962293
(E)-N-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
CID 30297757

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide (CID 9183564) is (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide is COc1ccc(Cl)cc1CN(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is USNDMWJIHMWACO-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-25(16-19-12-20(23)9-10-21(19)28-2)22(27)11-8-18-13-24-26(15-18)14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3/b11-8+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 395.89 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9183564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).