[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone

C18H17N3OS — CID 95128394

IUPAC[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone
SMILESO=C(c1cccc(Cn2cccn2)c1)N1CC[C@@H]1c1cccs1
InChIInChI=1S/C18H17N3OS/c22-18(21-10-7-16(21)17-6-2-11-23-17)15-5-1-4-14(12-15)13-20-9-3-8-19-20/h1-6,8-9,11-12,16H,7,10,13H2/t16-/m1/s1
InChIKeyXPSJEMJKKHEIJB-MRXNPFEDSA-N
MW323.42 g/mol
LogP3.58
Rot. Bonds4

About [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone

[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone (PubChem CID 95128394) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone
PubChem CID95128394
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone
SMILESO=C(c1cccc(Cn2cccn2)c1)N1CC[C@@H]1c1cccs1
InChIInChI=1S/C18H17N3OS/c22-18(21-10-7-16(21)17-6-2-11-23-17)15-5-1-4-14(12-15)13-20-9-3-8-19-20/h1-6,8-9,11-12,16H,7,10,13H2/t16-/m1/s1
InChIKeyXPSJEMJKKHEIJB-MRXNPFEDSA-N
XLogP3.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97142527
methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 133127407
methyl (2R,4S)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 50979069
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97123851
[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 51590141
[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97434812
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
[3-(pyrazol-1-ylmethyl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 70744403
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 95603844

Frequently Asked Questions

What is the IUPAC name of [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone?
The IUPAC name of [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone (CID 95128394) is [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone.
What is the SMILES notation for [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone?
The canonical SMILES for [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone is O=C(c1cccc(Cn2cccn2)c1)N1CC[C@@H]1c1cccs1.
What is the InChIKey of [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone?
The InChIKey is XPSJEMJKKHEIJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3OS/c22-18(21-10-7-16(21)17-6-2-11-23-17)15-5-1-4-14(12-15)13-20-9-3-8-19-20/h1-6,8-9,11-12,16H,7,10,13H2/t16-/m1/s1.
What are the key properties of [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone?
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone has a molecular weight of 323.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone is sourced from PubChem (CID 95128394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).