3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one

C9H11F2N3O2 — CID 106492738

IUPAC3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one
SMILESCn1ccc(NCC2CC(F)(F)C(=O)O2)n1
InChIInChI=1S/C9H11F2N3O2/c1-14-3-2-7(13-14)12-5-6-4-9(10,11)8(15)16-6/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyRQQXDPYREJDORP-UHFFFAOYSA-N
MW231.20 g/mol
LogP0.78
Rot. Bonds3

About 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one

3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one (PubChem CID 106492738) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one
PubChem CID106492738
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one
SMILESCn1ccc(NCC2CC(F)(F)C(=O)O2)n1
InChIInChI=1S/C9H11F2N3O2/c1-14-3-2-7(13-14)12-5-6-4-9(10,11)8(15)16-6/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyRQQXDPYREJDORP-UHFFFAOYSA-N
XLogP0.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
CID 20191012
methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
CID 70393794
methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
CID 70516588
Propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate
CID 176550704
3,3-Difluoro-5-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]oxolan-2-one
CID 106492469
3,3-Difluoro-5-[(2-pyrazol-1-ylethylamino)methyl]oxolan-2-one
CID 113840953
3,3-Difluoro-5-[(3-pyrazol-1-ylpropylamino)methyl]oxolan-2-one
CID 113841026
5-[[(1-Ethylpyrazol-3-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 114252054
3,3-Difluoro-5-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]oxolan-2-one
CID 114252100
1-(2,2-difluoroethyl)-N-(2-methyloxolan-3-yl)pyrazol-3-amine
CID 115921012
(2S,5R)-5-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxolane-2-carboxamide
CID 120795924
Ethyl 4,4-difluoro-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pentanoate
CID 139018145

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one (CID 106492738) is 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one is Cn1ccc(NCC2CC(F)(F)C(=O)O2)n1.
What is the InChIKey of 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one?
The InChIKey is RQQXDPYREJDORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c1-14-3-2-7(13-14)12-5-6-4-9(10,11)8(15)16-6/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one?
3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one has a molecular weight of 231.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[[(1-methylpyrazol-3-yl)amino]methyl]oxolan-2-one is sourced from PubChem (CID 106492738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).