(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C24H18ClN3O2 — CID 2339151

IUPAC(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESC=C(NOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H18ClN3O2/c1-17(18-8-4-2-5-9-18)27-30-24(29)22-16-28(21-10-6-3-7-11-21)26-23(22)19-12-14-20(25)15-13-19/h2-16,27H,1H2
InChIKeySZZIZKIWYJKNHE-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.53
Rot. Bonds6

About (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2339151) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2339151
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESC=C(NOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H18ClN3O2/c1-17(18-8-4-2-5-9-18)27-30-24(29)22-16-28(21-10-6-3-7-11-21)26-23(22)19-12-14-20(25)15-13-19/h2-16,27H,1H2
InChIKeySZZIZKIWYJKNHE-UHFFFAOYSA-N
XLogP5.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820486
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-phenylmethanone
CID 12737865
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 46829106
N'-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]pyridine-3-carbohydrazide
CID 29205060
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842147
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 16531032
N-(4-acetylphenyl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1068310
[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 3899156
3-(4-chlorophenyl)-N-[(2-fluorophenyl)methoxy]-1-phenylpyrazole-4-carboxamide
CID 155539698
2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
CID 69067763

Frequently Asked Questions

What is the IUPAC name of (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 2339151) is (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is C=C(NOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is SZZIZKIWYJKNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c1-17(18-8-4-2-5-9-18)27-30-24(29)22-16-28(21-10-6-3-7-11-21)26-23(22)19-12-14-20(25)15-13-19/h2-16,27H,1H2.
What are the key properties of (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2339151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).