(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide

C20H27N5O2 — CID 125020064

IUPAC(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
SMILESCc1n[nH]c(C)c1CC(=O)N1CCN(CCc2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C20H27N5O2/c1-14-17(15(2)23-22-14)12-19(26)25-11-10-24(18(13-25)20(21)27)9-8-16-6-4-3-5-7-16/h3-7,18H,8-13H2,1-2H3,(H2,21,27)(H,22,23)/t18-/m0/s1
InChIKeyYALQMHKOMRMEHW-SFHVURJKSA-N
MW369.47 g/mol
LogP0.81
Rot. Bonds6

About (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide

(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide (PubChem CID 125020064) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
PubChem CID125020064
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
SMILESCc1n[nH]c(C)c1CC(=O)N1CCN(CCc2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C20H27N5O2/c1-14-17(15(2)23-22-14)12-19(26)25-11-10-24(18(13-25)20(21)27)9-8-16-6-4-3-5-7-16/h3-7,18H,8-13H2,1-2H3,(H2,21,27)(H,22,23)/t18-/m0/s1
InChIKeyYALQMHKOMRMEHW-SFHVURJKSA-N
XLogP0.81
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-2-carboxamide
CID 110086608
(2S)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125004065
(2S)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124956948
(2R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124956947
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124990187
(2R)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124997614
1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 56750877
benzyl N-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]carbamate
CID 146024159
4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 110086526
4-(1-methyl-6-oxopyridazine-3-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 175658274
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 154866413
(2S)-4-(1-methyl-6-oxopyridine-3-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124953550

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide (CID 125020064) is (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide is Cc1n[nH]c(C)c1CC(=O)N1CCN(CCc2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide?
The InChIKey is YALQMHKOMRMEHW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14-17(15(2)23-22-14)12-19(26)25-11-10-24(18(13-25)20(21)27)9-8-16-6-4-3-5-7-16/h3-7,18H,8-13H2,1-2H3,(H2,21,27)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide?
(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 125020064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).