2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

C10H13F2N3O — CID 100703006

IUPAC2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1cc([C@@H]2CCCN2C(=O)C(F)F)cn1
InChIInChI=1S/C10H13F2N3O/c1-14-6-7(5-13-14)8-3-2-4-15(8)10(16)9(11)12/h5-6,8-9H,2-4H2,1H3/t8-/m0/s1
InChIKeyMXZXDHUECWPZOH-QMMMGPOBSA-N
MW229.23 g/mol
LogP1.35
Rot. Bonds2

About 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 100703006) has the molecular formula C10H13F2N3O and a molecular weight of 229.23 g/mol. Its IUPAC name is 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID100703006
Molecular FormulaC10H13F2N3O
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1cc([C@@H]2CCCN2C(=O)C(F)F)cn1
InChIInChI=1S/C10H13F2N3O/c1-14-6-7(5-13-14)8-3-2-4-15(8)10(16)9(11)12/h5-6,8-9H,2-4H2,1H3/t8-/m0/s1
InChIKeyMXZXDHUECWPZOH-QMMMGPOBSA-N
XLogP1.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (CID 100703006) is 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is Cn1cc([C@@H]2CCCN2C(=O)C(F)F)cn1.
What is the InChIKey of 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is MXZXDHUECWPZOH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13F2N3O/c1-14-6-7(5-13-14)8-3-2-4-15(8)10(16)9(11)12/h5-6,8-9H,2-4H2,1H3/t8-/m0/s1.
What are the key properties of 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 229.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100703006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).