(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one

C23H22ClN3O — CID 2299076

IUPAC(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C23H22ClN3O/c24-20-12-9-18(10-13-20)23-19(11-14-22(28)26-15-5-2-6-16-26)17-27(25-23)21-7-3-1-4-8-21/h1,3-4,7-14,17H,2,5-6,15-16H2/b14-11-
InChIKeySDJGGJMVXAUFIJ-KAMYIIQDSA-N
MW391.90 g/mol
LogP5.22
Rot. Bonds4

About (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one

(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 2299076) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID2299076
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C23H22ClN3O/c24-20-12-9-18(10-13-20)23-19(11-14-22(28)26-15-5-2-6-16-26)17-27(25-23)21-7-3-1-4-8-21/h1,3-4,7-14,17H,2,5-6,15-16H2/b14-11-
InChIKeySDJGGJMVXAUFIJ-KAMYIIQDSA-N
XLogP5.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 1051856
(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 56547615
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 31716696
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55676240
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838072
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 31801388
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 1311123

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one (CID 2299076) is (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one is O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is SDJGGJMVXAUFIJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C23H22ClN3O/c24-20-12-9-18(10-13-20)23-19(11-14-22(28)26-15-5-2-6-16-26)17-27(25-23)21-7-3-1-4-8-21/h1,3-4,7-14,17H,2,5-6,15-16H2/b14-11-.
What are the key properties of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one?
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 391.90 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 2299076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).