[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone

C17H27ClN4O — CID 129461444

IUPAC[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone
SMILESCCN1CCCC[C@H]1C(=O)N1CCC[C@H]1c1c(C)nn(C)c1Cl
InChIInChI=1S/C17H27ClN4O/c1-4-21-10-6-5-8-14(21)17(23)22-11-7-9-13(22)15-12(2)19-20(3)16(15)18/h13-14H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyDTWXWXJHLGDULW-KBPBESRZSA-N
MW338.88 g/mol
LogP2.92
Rot. Bonds3

About [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone

[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone (PubChem CID 129461444) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone
PubChem CID129461444
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone
SMILESCCN1CCCC[C@H]1C(=O)N1CCC[C@H]1c1c(C)nn(C)c1Cl
InChIInChI=1S/C17H27ClN4O/c1-4-21-10-6-5-8-14(21)17(23)22-11-7-9-13(22)15-12(2)19-20(3)16(15)18/h13-14H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyDTWXWXJHLGDULW-KBPBESRZSA-N
XLogP2.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2R)-1-ethylpiperidin-2-yl]methanone
CID 129461445
[(2S)-1-(2-methylpropyl)piperidin-2-yl]-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95735790
1-[(2R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-ethylsulfonylethanone
CID 97058642
N-(2-acetamidoethyl)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 96500485
(2S)-1-[(2S)-1-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 174164435
(2R)-1-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 100843085
[(1R,3R)-3-aminocyclopentyl]-[(2S)-2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]methanone
CID 124681798
2-(4-methylpyrazol-1-yl)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95978464
(5-chloro-2-pyridinyl)-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 136526675
[(2S)-1-ethylpiperidin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603872
2-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95606196
N-(dicyclopropylmethyl)-2-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 95610221

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone?
The IUPAC name of [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone (CID 129461444) is [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone?
The canonical SMILES for [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone is CCN1CCCC[C@H]1C(=O)N1CCC[C@H]1c1c(C)nn(C)c1Cl.
What is the InChIKey of [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone?
The InChIKey is DTWXWXJHLGDULW-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-4-21-10-6-5-8-14(21)17(23)22-11-7-9-13(22)15-12(2)19-20(3)16(15)18/h13-14H,4-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone?
[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone has a molecular weight of 338.88 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-1-ethylpiperidin-2-yl]methanone is sourced from PubChem (CID 129461444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).