(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

C24H27N5O2 — CID 39977326

IUPAC(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H27N5O2/c1-16-9-11-19(12-10-16)15-26-24(31)28-14-13-25-23(30)22(28)21-17(2)27-29(18(21)3)20-7-5-4-6-8-20/h4-12,22H,13-15H2,1-3H3,(H,25,30)(H,26,31)/t22-/m0/s1
InChIKeyAPKAEKMMHZEEKL-QFIPXVFZSA-N
MW417.51 g/mol
LogP3.18
Rot. Bonds4

About (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide (PubChem CID 39977326) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
PubChem CID39977326
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H27N5O2/c1-16-9-11-19(12-10-16)15-26-24(31)28-14-13-25-23(30)22(28)21-17(2)27-29(18(21)3)20-7-5-4-6-8-20/h4-12,22H,13-15H2,1-3H3,(H,25,30)(H,26,31)/t22-/m0/s1
InChIKeyAPKAEKMMHZEEKL-QFIPXVFZSA-N
XLogP3.18
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide (CID 39977326) is (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide is Cc1ccc(CNC(=O)N2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is APKAEKMMHZEEKL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-9-11-19(12-10-16)15-26-24(31)28-14-13-25-23(30)22(28)21-17(2)27-29(18(21)3)20-7-5-4-6-8-20/h4-12,22H,13-15H2,1-3H3,(H,25,30)(H,26,31)/t22-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide?
(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 39977326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).