2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile

C15H22N4O3S — CID 138046973

IUPAC2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile
SMILESN#CC(OCCS(=O)(=O)N1CCCC(c2ccn[nH]2)C1)C1CC1
InChIInChI=1S/C15H22N4O3S/c16-10-15(12-3-4-12)22-8-9-23(20,21)19-7-1-2-13(11-19)14-5-6-17-18-14/h5-6,12-13,15H,1-4,7-9,11H2,(H,17,18)
InChIKeyBXLQESFAAKSRMA-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.24
Rot. Bonds7

About 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile

2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile (PubChem CID 138046973) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile
PubChem CID138046973
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile
SMILESN#CC(OCCS(=O)(=O)N1CCCC(c2ccn[nH]2)C1)C1CC1
InChIInChI=1S/C15H22N4O3S/c16-10-15(12-3-4-12)22-8-9-23(20,21)19-7-1-2-13(11-19)14-5-6-17-18-14/h5-6,12-13,15H,1-4,7-9,11H2,(H,17,18)
InChIKeyBXLQESFAAKSRMA-UHFFFAOYSA-N
XLogP1.24
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-propan-2-yloxyethylsulfonyl)-4-(1H-pyrazol-5-yl)piperidine
CID 99813854
1-benzylsulfonyl-3-(1H-pyrazol-5-yl)piperidine
CID 45212473
4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylmorpholine
CID 110270790
3,5-dimethyl-4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonyl-1,2-oxazole
CID 131909529
2-chloro-5-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonyl-1,3-thiazole
CID 61047388
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
5-[(3R)-1-[(2R)-butan-2-yl]sulfonylpyrrolidin-3-yl]-1H-pyrazole
CID 124822700
3-(4-fluorophenoxy)-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95768716
2-(2-methoxyethylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 79281663
5-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-1H-pyrazole
CID 95845003
1-[(3S)-3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 95768398
3-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628106

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile?
The IUPAC name of 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile (CID 138046973) is 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile.
What is the SMILES notation for 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile?
The canonical SMILES for 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile is N#CC(OCCS(=O)(=O)N1CCCC(c2ccn[nH]2)C1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile?
The InChIKey is BXLQESFAAKSRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c16-10-15(12-3-4-12)22-8-9-23(20,21)19-7-1-2-13(11-19)14-5-6-17-18-14/h5-6,12-13,15H,1-4,7-9,11H2,(H,17,18).
What are the key properties of 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile?
2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile has a molecular weight of 338.43 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylethoxy]acetonitrile is sourced from PubChem (CID 138046973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).