[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C17H21N3OS — CID 100839992

IUPAC[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)s1
InChIInChI=1S/C17H21N3OS/c1-11-4-5-16(22-11)13-9-14(13)17(21)20-8-2-3-12(10-20)15-6-7-18-19-15/h4-7,12-14H,2-3,8-10H2,1H3,(H,18,19)/t12-,13-,14+/m1/s1
InChIKeyYDELGUBKODNRQH-MCIONIFRSA-N
MW315.44 g/mol
LogP3.29
Rot. Bonds3

About [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 100839992) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID100839992
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)s1
InChIInChI=1S/C17H21N3OS/c1-11-4-5-16(22-11)13-9-14(13)17(21)20-8-2-3-12(10-20)15-6-7-18-19-15/h4-7,12-14H,2-3,8-10H2,1H3,(H,18,19)/t12-,13-,14+/m1/s1
InChIKeyYDELGUBKODNRQH-MCIONIFRSA-N
XLogP3.29
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
[(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768641
(2-aminocyclohexyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 64824388
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
cyclopent-3-en-1-yl-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775037
(4-methylthiadiazol-5-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 70769853
ethyl N-[(3R)-1-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]piperidin-3-yl]carbamate
CID 95293945
(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110271226
(4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95845547
3-(propan-2-ylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 54873257
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
(4S)-1-(cyclopropylmethyl)-4-[(3S)-3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95768714

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 100839992) is [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)s1.
What is the InChIKey of [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is YDELGUBKODNRQH-MCIONIFRSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11-4-5-16(22-11)13-9-14(13)17(21)20-8-2-3-12(10-20)15-6-7-18-19-15/h4-7,12-14H,2-3,8-10H2,1H3,(H,18,19)/t12-,13-,14+/m1/s1.
What are the key properties of [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 100839992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).