(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one

C15H19N4O+ — CID 7129008

IUPAC(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1[NH2+]CCNC1=O
InChIInChI=1S/C15H18N4O/c1-10-13(14-15(20)17-9-8-16-14)11(2)19(18-10)12-6-4-3-5-7-12/h3-7,14,16H,8-9H2,1-2H3,(H,17,20)/p+1/t14-/m1/s1
InChIKeyVJMTUHWRCZDCDW-CQSZACIVSA-O
MW271.34 g/mol
LogP0.22
Rot. Bonds2

About (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one

(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one (PubChem CID 7129008) has the molecular formula C15H19N4O+ and a molecular weight of 271.34 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one
PubChem CID7129008
Molecular FormulaC15H19N4O+
Molecular Weight271.34 g/mol
Exact Mass271.16
IUPAC Name(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1[NH2+]CCNC1=O
InChIInChI=1S/C15H18N4O/c1-10-13(14-15(20)17-9-8-16-14)11(2)19(18-10)12-6-4-3-5-7-12/h3-7,14,16H,8-9H2,1-2H3,(H,17,20)/p+1/t14-/m1/s1
InChIKeyVJMTUHWRCZDCDW-CQSZACIVSA-O
XLogP0.22
TPSA63.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-propan-2-ylpiperazin-2-one
CID 8023519
2-[(2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]acetamide
CID 35878494
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 18199936
4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 18207338
(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51924714
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51924712
(3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 26003946
4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 18199935
(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 8023529
(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 39977326
(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one
CID 31666134
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one
CID 31666138

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one?
The IUPAC name of (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one (CID 7129008) is (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one.
What is the SMILES notation for (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one?
The canonical SMILES for (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one is Cc1nn(-c2ccccc2)c(C)c1[C@H]1[NH2+]CCNC1=O.
What is the InChIKey of (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one?
The InChIKey is VJMTUHWRCZDCDW-CQSZACIVSA-O. The full InChI is InChI=1S/C15H18N4O/c1-10-13(14-15(20)17-9-8-16-14)11(2)19(18-10)12-6-4-3-5-7-12/h3-7,14,16H,8-9H2,1-2H3,(H,17,20)/p+1/t14-/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one?
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one has a molecular weight of 271.34 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-4-ium-2-one is sourced from PubChem (CID 7129008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).