3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

C27H25N5O — CID 44522290

IUPAC3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C27H25N5O/c33-26(31-19-17-30(18-20-31)24-13-15-28-16-14-24)12-11-23-21-32(25-9-5-2-6-10-25)29-27(23)22-7-3-1-4-8-22/h1-16,21H,17-20H2
InChIKeyLDCUONMTARKGPU-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.30
Rot. Bonds5

About 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 44522290) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID44522290
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C27H25N5O/c33-26(31-19-17-30(18-20-31)24-13-15-28-16-14-24)12-11-23-21-32(25-9-5-2-6-10-25)29-27(23)22-7-3-1-4-8-22/h1-16,21H,17-20H2
InChIKeyLDCUONMTARKGPU-UHFFFAOYSA-N
XLogP4.30
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 3970759
(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
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 1306988
(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-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 44522290) is 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is LDCUONMTARKGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c33-26(31-19-17-30(18-20-31)24-13-15-28-16-14-24)12-11-23-21-32(25-9-5-2-6-10-25)29-27(23)22-7-3-1-4-8-22/h1-16,21H,17-20H2.
What are the key properties of 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 435.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 44522290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).