4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione

C27H28ClN5O3 — CID 42436207

IUPAC4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4cn[nH]c4-c4ccc(Cl)cc4)CC3)c2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C27H28ClN5O3/c28-20-8-6-18(7-9-20)25-19(15-29-30-25)16-31-10-12-32(13-11-31)23-5-1-4-22-24(23)27(35)33(26(22)34)17-21-3-2-14-36-21/h1,4-9,15,21H,2-3,10-14,16-17H2,(H,29,30)/t21-/m0/s1
InChIKeyCGTBZMQLPFVBMX-NRFANRHFSA-N
MW506.01 g/mol
LogP3.83
Rot. Bonds6

About 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione

4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 42436207) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
PubChem CID42436207
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Name4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4cn[nH]c4-c4ccc(Cl)cc4)CC3)c2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C27H28ClN5O3/c28-20-8-6-18(7-9-20)25-19(15-29-30-25)16-31-10-12-32(13-11-31)23-5-1-4-22-24(23)27(35)33(26(22)34)17-21-3-2-14-36-21/h1,4-9,15,21H,2-3,10-14,16-17H2,(H,29,30)/t21-/m0/s1
InChIKeyCGTBZMQLPFVBMX-NRFANRHFSA-N
XLogP3.83
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238
4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56855976
4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 74806078
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42467134
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
4-(4-chlorophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2911169
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 40592688
7-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45193916
4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 124757198
(4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97210863

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione (CID 42436207) is 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4cn[nH]c4-c4ccc(Cl)cc4)CC3)c2C(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is CGTBZMQLPFVBMX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c28-20-8-6-18(7-9-20)25-19(15-29-30-25)16-31-10-12-32(13-11-31)23-5-1-4-22-24(23)27(35)33(26(22)34)17-21-3-2-14-36-21/h1,4-9,15,21H,2-3,10-14,16-17H2,(H,29,30)/t21-/m0/s1.
What are the key properties of 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione?
4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 506.01 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 42436207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).