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

C17H25N5O — CID 95346968

IUPAC1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCCC[C@H]1Cn1cccn1
InChIInChI=1S/C17H25N5O/c1-13-16(14(2)20(3)19-13)11-17(23)22-10-5-4-7-15(22)12-21-9-6-8-18-21/h6,8-9,15H,4-5,7,10-12H2,1-3H3/t15-/m0/s1
InChIKeyVJXHAFRNOCSNBY-HNNXBMFYSA-N
MW315.42 g/mol
LogP1.86
Rot. Bonds4

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

1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 95346968) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID95346968
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCCC[C@H]1Cn1cccn1
InChIInChI=1S/C17H25N5O/c1-13-16(14(2)20(3)19-13)11-17(23)22-10-5-4-7-15(22)12-21-9-6-8-18-21/h6,8-9,15H,4-5,7,10-12H2,1-3H3/t15-/m0/s1
InChIKeyVJXHAFRNOCSNBY-HNNXBMFYSA-N
XLogP1.86
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95312596
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95341364
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95735614
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56778842
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95349751
2-[2-oxo-2-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl]benzamide
CID 167897213
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95607603
2-(8-methylimidazo[1,2-a]pyridin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95346977
2,4-dimethyl-5-[3-oxo-3-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 136885611

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 95346968) is 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1CCCC[C@H]1Cn1cccn1.
What is the InChIKey of 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is VJXHAFRNOCSNBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-13-16(14(2)20(3)19-13)11-17(23)22-10-5-4-7-15(22)12-21-9-6-8-18-21/h6,8-9,15H,4-5,7,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 315.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 95346968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).