(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H27N5O — CID 95312596

IUPAC(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H27N5O/c1-13(17-14(2)20-21(4)15(17)3)18(24)23-11-6-5-8-16(23)12-22-10-7-9-19-22/h7,9-10,13,16H,5-6,8,11-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyCJBZHUVCRIMIQY-XJKSGUPXSA-N
MW329.45 g/mol
LogP2.42
Rot. Bonds4

About (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 95312596) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID95312596
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H27N5O/c1-13(17-14(2)20-21(4)15(17)3)18(24)23-11-6-5-8-16(23)12-22-10-7-9-19-22/h7,9-10,13,16H,5-6,8,11-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyCJBZHUVCRIMIQY-XJKSGUPXSA-N
XLogP2.42
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94820032
1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 95346968
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95352488
1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95603619
(2S)-2-(2,5-dimethylfuran-3-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95602877
1-[2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-2-carboxylic acid
CID 119175927
(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95603761
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
(2R)-2-(benzimidazol-1-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95602733
(2S)-2-imidazol-1-yl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95354634
(2R)-1-[2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372128
(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95603680

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 95312596) is (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1[C@H](C)C(=O)N1CCCC[C@@H]1Cn1cccn1.
What is the InChIKey of (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is CJBZHUVCRIMIQY-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H27N5O/c1-13(17-14(2)20-21(4)15(17)3)18(24)23-11-6-5-8-16(23)12-22-10-7-9-19-22/h7,9-10,13,16H,5-6,8,11-12H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 329.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95312596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).