[4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone

C26H33ClN4O3 — CID 142799321

IUPAC[4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESCN(C)CCOc1cccc(C(=O)N2CCC(O)(CC3CC=NN3c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C26H33ClN4O3/c1-29(2)16-17-34-24-5-3-4-20(18-24)25(32)30-14-11-26(33,12-15-30)19-23-10-13-28-31(23)22-8-6-21(27)7-9-22/h3-9,13,18,23,33H,10-12,14-17,19H2,1-2H3
InChIKeyNTFGONBCHJTFIV-UHFFFAOYSA-N
MW485.03 g/mol
LogP3.90
Rot. Bonds8

About [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone

[4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone (PubChem CID 142799321) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone
PubChem CID142799321
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name[4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESCN(C)CCOc1cccc(C(=O)N2CCC(O)(CC3CC=NN3c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C26H33ClN4O3/c1-29(2)16-17-34-24-5-3-4-20(18-24)25(32)30-14-11-26(33,12-15-30)19-23-10-13-28-31(23)22-8-6-21(27)7-9-22/h3-9,13,18,23,33H,10-12,14-17,19H2,1-2H3
InChIKeyNTFGONBCHJTFIV-UHFFFAOYSA-N
XLogP3.90
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-1-[4-(3-propoxybenzoyl)piperazin-1-yl]ethanone
CID 78891079
[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 142799496
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
(3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064867
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
cyclopropyl-[4-hydroxy-4-[[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]piperidin-1-yl]methanone
CID 142799310
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 55970553
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 5202976
3-(dimethylamino)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603347
(4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone
CID 142799385

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone?
The IUPAC name of [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone (CID 142799321) is [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone?
The canonical SMILES for [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone is CN(C)CCOc1cccc(C(=O)N2CCC(O)(CC3CC=NN3c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone?
The InChIKey is NTFGONBCHJTFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-29(2)16-17-34-24-5-3-4-20(18-24)25(32)30-14-11-26(33,12-15-30)19-23-10-13-28-31(23)22-8-6-21(27)7-9-22/h3-9,13,18,23,33H,10-12,14-17,19H2,1-2H3.
What are the key properties of [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone?
[4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone has a molecular weight of 485.03 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 142799321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).