(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide

C17H19ClN4O3 — CID 33308735

IUPAC(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1NC(C)=O
InChIInChI=1S/C17H19ClN4O3/c1-10-13(17(18)22(3)21-10)6-8-16(24)20-12-5-7-15(25-4)14(9-12)19-11(2)23/h5-9H,1-4H3,(H,19,23)(H,20,24)/b8-6+
InChIKeyMZXGEGMOESDLGQ-SOFGYWHQSA-N
MW362.82 g/mol
LogP3.00
Rot. Bonds5

About (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 33308735) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
PubChem CID33308735
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1NC(C)=O
InChIInChI=1S/C17H19ClN4O3/c1-10-13(17(18)22(3)21-10)6-8-16(24)20-12-5-7-15(25-4)14(9-12)19-11(2)23/h5-9H,1-4H3,(H,19,23)(H,20,24)/b8-6+
InChIKeyMZXGEGMOESDLGQ-SOFGYWHQSA-N
XLogP3.00
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 38083520
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 134036405
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 51309340
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 25400166
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 33309617
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 46633180
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)prop-2-enamide
CID 166280350
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-quinolin-3-ylprop-2-enamide
CID 29330569
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51315069
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 43000050

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide (CID 33308735) is (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)cc1NC(C)=O.
What is the InChIKey of (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is MZXGEGMOESDLGQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-10-13(17(18)22(3)21-10)6-8-16(24)20-12-5-7-15(25-4)14(9-12)19-11(2)23/h5-9H,1-4H3,(H,19,23)(H,20,24)/b8-6+.
What are the key properties of (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 362.82 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 33308735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).