(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione

C18H21ClN4O2 — CID 165417712

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCCn1cccn1
InChIInChI=1S/C18H21ClN4O2/c1-14-18(25)21(12-15-6-2-3-7-16(15)19)13-17(24)23(14)11-5-10-22-9-4-8-20-22/h2-4,6-9,14H,5,10-13H2,1H3/t14-/m0/s1
InChIKeySMUFHLAPIBOAEN-AWEZNQCLSA-N
MW360.85 g/mol
LogP2.19
Rot. Bonds6

About (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione

(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione (PubChem CID 165417712) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione
PubChem CID165417712
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCCn1cccn1
InChIInChI=1S/C18H21ClN4O2/c1-14-18(25)21(12-15-6-2-3-7-16(15)19)13-17(24)23(14)11-5-10-22-9-4-8-20-22/h2-4,6-9,14H,5,10-13H2,1H3/t14-/m0/s1
InChIKeySMUFHLAPIBOAEN-AWEZNQCLSA-N
XLogP2.19
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2-chlorophenyl)methyl]-4-(3-hydroxypropyl)-3-methylpiperazine-2,5-dione
CID 165422511
(3S)-3-methyl-1-propyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione
CID 165420005
(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione
CID 165421903
(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
CID 165418539
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid
CID 171322747
(3S)-1-[(2-chlorophenyl)methyl]-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperazine-2,5-dione
CID 165425954
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
CID 165425308
N-tert-butyl-2-[(2S)-4-[(2-chlorophenyl)methyl]-2-methyl-3,6-dioxopiperazin-1-yl]acetamide
CID 165424710
(5S)-7-[(2-chlorophenyl)methyl]-3-(1-ethylpyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163311700
(3R)-1-benzyl-4-[2-(2-ethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165423642
(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 165420575
(3R)-1-benzyl-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 165421787

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione (CID 165417712) is (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione is C[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCCn1cccn1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione?
The InChIKey is SMUFHLAPIBOAEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-14-18(25)21(12-15-6-2-3-7-16(15)19)13-17(24)23(14)11-5-10-22-9-4-8-20-22/h2-4,6-9,14H,5,10-13H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione?
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione has a molecular weight of 360.85 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 165417712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).