2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone

C15H23N3OS — CID 97142971

IUPAC2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n([C@@H]2CCN(C(=O)CSCC3CC3)C2)n1
InChIInChI=1S/C15H23N3OS/c1-11-7-12(2)18(16-11)14-5-6-17(8-14)15(19)10-20-9-13-3-4-13/h7,13-14H,3-6,8-10H2,1-2H3/t14-/m1/s1
InChIKeyPHWLDIBZHXUCNX-CQSZACIVSA-N
MW293.44 g/mol
LogP2.42
Rot. Bonds5

About 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone

2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 97142971) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID97142971
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n([C@@H]2CCN(C(=O)CSCC3CC3)C2)n1
InChIInChI=1S/C15H23N3OS/c1-11-7-12(2)18(16-11)14-5-6-17(8-14)15(19)10-20-9-13-3-4-13/h7,13-14H,3-6,8-10H2,1-2H3/t14-/m1/s1
InChIKeyPHWLDIBZHXUCNX-CQSZACIVSA-N
XLogP2.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 91771971
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131909953
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171
2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 70731369
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70723994
[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96576599
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-indolizin-3-ylmethanone
CID 162628843
1-[2-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 97271132
6-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 97284744
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 135103123
N-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 70766606

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone (CID 97142971) is 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone is Cc1cc(C)n([C@@H]2CCN(C(=O)CSCC3CC3)C2)n1.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is PHWLDIBZHXUCNX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11-7-12(2)18(16-11)14-5-6-17(8-14)15(19)10-20-9-13-3-4-13/h7,13-14H,3-6,8-10H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 293.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97142971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).