3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole

C13H20F2N2O — CID 58044357

IUPAC3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole
SMILESCn1nc(C2CC2)cc1COC(F)(F)C(C)(C)C
InChIInChI=1S/C13H20F2N2O/c1-12(2,3)13(14,15)18-8-10-7-11(9-5-6-9)16-17(10)4/h7,9H,5-6,8H2,1-4H3
InChIKeyMALTVDZCLJFATG-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.45
Rot. Bonds4

About 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole

3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole (PubChem CID 58044357) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole
PubChem CID58044357
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole
SMILESCn1nc(C2CC2)cc1COC(F)(F)C(C)(C)C
InChIInChI=1S/C13H20F2N2O/c1-12(2,3)13(14,15)18-8-10-7-11(9-5-6-9)16-17(10)4/h7,9H,5-6,8H2,1-4H3
InChIKeyMALTVDZCLJFATG-UHFFFAOYSA-N
XLogP3.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methanol
CID 25247625
(5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methanol
CID 60136488
1-[(3-cyclopropyl-1-methylpyrazol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine
CID 68641258
3-Cyclopropyl-5-(1,1-difluoropropoxymethyl)-1-methylpyrazole
CID 90124946
3-(1,1-Difluoroethyl)-5-(methoxymethyl)-1-propan-2-ylpyrazole
CID 90162097
5-(Methoxymethyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 90167630
[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
CID 90300070
3-Cyclopropyl-5-(1,1-difluoroethoxymethyl)-1-methylpyrazole
CID 124029126
3-[Fluoro(trifluoromethoxy)methyl]-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 124159479
1-(2-Methoxyethyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 126764366
1-(3-Methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 126764377
1-(Methoxymethyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 126764390

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole?
The IUPAC name of 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole (CID 58044357) is 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole?
The canonical SMILES for 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole is Cn1nc(C2CC2)cc1COC(F)(F)C(C)(C)C.
What is the InChIKey of 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole?
The InChIKey is MALTVDZCLJFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-12(2,3)13(14,15)18-8-10-7-11(9-5-6-9)16-17(10)4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole?
3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole has a molecular weight of 258.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole is sourced from PubChem (CID 58044357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).