2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

C20H16ClN3O3 — CID 152756141

IUPAC2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C20H16ClN3O3/c1-13(25)22-18(20(26)27)11-15-12-24(17-5-3-2-4-6-17)23-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,22,25)(H,26,27)
InChIKeyYRENFABJEMRRNU-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.75
Rot. Bonds5

About 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 152756141) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID152756141
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C20H16ClN3O3/c1-13(25)22-18(20(26)27)11-15-12-24(17-5-3-2-4-6-17)23-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,22,25)(H,26,27)
InChIKeyYRENFABJEMRRNU-UHFFFAOYSA-N
XLogP3.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.75
H-Bond Donors ≤ 52
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
N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2380085
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9227007
2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 4096397
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2815340
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 152756141) is 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is CC(=O)NC(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is YRENFABJEMRRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-13(25)22-18(20(26)27)11-15-12-24(17-5-3-2-4-6-17)23-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 381.82 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 152756141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).