2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

C17H23N3O2 — CID 98248444

IUPAC2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(=O)C[C@@H]2CCCN2C(=O)C2[C@H]3CCC[C@H]23)cn1
InChIInChI=1S/C17H23N3O2/c1-19-10-11(9-18-19)15(21)8-12-4-3-7-20(12)17(22)16-13-5-2-6-14(13)16/h9-10,12-14,16H,2-8H2,1H3/t12-,13-,14-/m0/s1
InChIKeyZBCHCKNAMLFVCT-IHRRRGAJSA-N
MW301.39 g/mol
LogP2.03
Rot. Bonds4

About 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 98248444) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID98248444
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(=O)C[C@@H]2CCCN2C(=O)C2[C@H]3CCC[C@H]23)cn1
InChIInChI=1S/C17H23N3O2/c1-19-10-11(9-18-19)15(21)8-12-4-3-7-20(12)17(22)16-13-5-2-6-14(13)16/h9-10,12-14,16H,2-8H2,1H3/t12-,13-,14-/m0/s1
InChIKeyZBCHCKNAMLFVCT-IHRRRGAJSA-N
XLogP2.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-cyclopropylcyclopropanecarbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393459
2-[(2R)-1-[(2S,3R)-3-methyloxolane-2-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97248084
2-[(2S)-1-(cyclopentene-1-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97248046
1-(1-methylpyrazol-4-yl)-2-[1-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]pyrrolidin-2-yl]ethanone
CID 136518489
2-[1-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393461
2-[(2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97248069
2-[1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393457
3-(4-fluorophenyl)-1-[(2R)-2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]propan-1-one
CID 124592360
2-[1-[2-(2,4-difluorophenyl)acetyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 84592445
6-bicyclo[3.1.0]hexanyl-(1-methylpyrazol-4-yl)methanone
CID 114963983
2-[(2R)-1-[(2S)-1-(furan-2-carbonyl)piperidine-2-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 98237654
2-[1-(3-methoxythiophene-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 136516635

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (CID 98248444) is 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is Cn1cc(C(=O)C[C@@H]2CCCN2C(=O)C2[C@H]3CCC[C@H]23)cn1.
What is the InChIKey of 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is ZBCHCKNAMLFVCT-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-10-11(9-18-19)15(21)8-12-4-3-7-20(12)17(22)16-13-5-2-6-14(13)16/h9-10,12-14,16H,2-8H2,1H3/t12-,13-,14-/m0/s1.
What are the key properties of 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 301.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 98248444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).