[4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone

C36H34N4O2 — CID 6736067

IUPAC[4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESC=CCOc1ccc(CN2CCN(C(=O)c3ccc(-n4nc(-c5ccccc5)cc4-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C36H34N4O2/c1-2-25-42-33-19-13-28(14-20-33)27-38-21-23-39(24-22-38)36(41)31-15-17-32(18-16-31)40-35(30-11-7-4-8-12-30)26-34(37-40)29-9-5-3-6-10-29/h2-20,26H,1,21-25,27H2
InChIKeyGVKHAYLACQYHPT-UHFFFAOYSA-N
MW554.69 g/mol
LogP6.73
Rot. Bonds9

About [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone

[4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 6736067) has the molecular formula C36H34N4O2 and a molecular weight of 554.69 g/mol. Its IUPAC name is [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID6736067
Molecular FormulaC36H34N4O2
Molecular Weight554.69 g/mol
Exact Mass554.27
IUPAC Name[4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESC=CCOc1ccc(CN2CCN(C(=O)c3ccc(-n4nc(-c5ccccc5)cc4-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C36H34N4O2/c1-2-25-42-33-19-13-28(14-20-33)27-38-21-23-39(24-22-38)36(41)31-15-17-32(18-16-31)40-35(30-11-7-4-8-12-30)26-34(37-40)29-9-5-3-6-10-29/h2-20,26H,1,21-25,27H2
InChIKeyGVKHAYLACQYHPT-UHFFFAOYSA-N
XLogP6.73
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 30938779
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 34563464
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55644401
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55588569
4-[1-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-5-yl]benzamide
CID 138740322
(4-benzylpiperazin-1-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42755463
N-(4-butoxyphenyl)-4-(3,5-diphenylpyrazol-1-yl)benzamide
CID 4862276
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
CID 6736076
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 3693789

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone (CID 6736067) is [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone is C=CCOc1ccc(CN2CCN(C(=O)c3ccc(-n4nc(-c5ccccc5)cc4-c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is GVKHAYLACQYHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O2/c1-2-25-42-33-19-13-28(14-20-33)27-38-21-23-39(24-22-38)36(41)31-15-17-32(18-16-31)40-35(30-11-7-4-8-12-30)26-34(37-40)29-9-5-3-6-10-29/h2-20,26H,1,21-25,27H2.
What are the key properties of [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone?
[4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 554.69 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6736067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).