N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide

C23H21ClN4O4 — CID 20810394

IUPACN-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)n2cccn2)c1
InChIInChI=1S/C23H21ClN4O4/c1-14(2)22(30)26-16-7-10-18(24)19(13-16)27-23(31)20(28-12-4-11-25-28)21(29)15-5-8-17(32-3)9-6-15/h4-13,20H,1H2,2-3H3,(H,26,30)(H,27,31)
InChIKeyYOEYOERZYPKUOH-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.12
Rot. Bonds8

About N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide

N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide (PubChem CID 20810394) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide
PubChem CID20810394
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC NameN-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)n2cccn2)c1
InChIInChI=1S/C23H21ClN4O4/c1-14(2)22(30)26-16-7-10-18(24)19(13-16)27-23(31)20(28-12-4-11-25-28)21(29)15-5-8-17(32-3)9-6-15/h4-13,20H,1H2,2-3H3,(H,26,30)(H,27,31)
InChIKeyYOEYOERZYPKUOH-UHFFFAOYSA-N
XLogP4.12
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-(2-pyrazol-1-ylpropanoylamino)benzoate
CID 134048539
4-methoxy-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]benzamide
CID 42959595
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
2-chloro-N-(4-methoxyphenyl)prop-2-enamide
CID 29979
2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20822654
3-methoxy-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]benzamide
CID 42958662
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
N-[4-chloro-2-(4-methoxybenzoyl)phenyl]-2-methylprop-2-enamide
CID 130352475
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
N-(4-chloro-2-methoxy-5-methylphenyl)-2-pyrazol-1-ylpropanamide
CID 42884870
2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20660513

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide (CID 20810394) is N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)n2cccn2)c1.
What is the InChIKey of N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide?
The InChIKey is YOEYOERZYPKUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-14(2)22(30)26-16-7-10-18(24)19(13-16)27-23(31)20(28-12-4-11-25-28)21(29)15-5-8-17(32-3)9-6-15/h4-13,20H,1H2,2-3H3,(H,26,30)(H,27,31).
What are the key properties of N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide?
N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide has a molecular weight of 452.90 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 20810394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).