[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid

C10H13F2N3O3 — CID 122673478

IUPAC[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid
SMILESO=C(O)Nc1cn(C2CCCCO2)nc1C(F)F
InChIInChI=1S/C10H13F2N3O3/c11-9(12)8-6(13-10(16)17)5-15(14-8)7-3-1-2-4-18-7/h5,7,9,13H,1-4H2,(H,16,17)
InChIKeyADVSHIZYFSUHLY-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.61
Rot. Bonds3

About [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid

[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid (PubChem CID 122673478) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid
PubChem CID122673478
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Name[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid
SMILESO=C(O)Nc1cn(C2CCCCO2)nc1C(F)F
InChIInChI=1S/C10H13F2N3O3/c11-9(12)8-6(13-10(16)17)5-15(14-8)7-3-1-2-4-18-7/h5,7,9,13H,1-4H2,(H,16,17)
InChIKeyADVSHIZYFSUHLY-UHFFFAOYSA-N
XLogP2.61
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-(difluoromethyl)-1-(piperidin-4-yl)-1H-pyrazol-4-yl)carbamate
CID 138005997
1-(Oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-amine
CID 134970188
3-(Difluoromethyl)-1-(oxan-2-yl)pyrazol-4-amine
CID 122673375
1-(Oxan-4-yl)-3-(trifluoromethyl)pyrazol-4-amine
CID 155182806
tert-butyl N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 156823462
tert-butyl N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamate
CID 172212059
tert-butyl N-[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]carbamate
CID 175533862
[3-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid
CID 175847966
4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175860299
tert-Butyl (3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)carbamate
CID 176340877
neopentyl N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 1489925
2,2,2-trifluoroethyl N-(3-ethyl-1-methylpyrazol-4-yl)carbamate
CID 103280996

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid?
The IUPAC name of [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid (CID 122673478) is [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid?
The canonical SMILES for [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid is O=C(O)Nc1cn(C2CCCCO2)nc1C(F)F.
What is the InChIKey of [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid?
The InChIKey is ADVSHIZYFSUHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c11-9(12)8-6(13-10(16)17)5-15(14-8)7-3-1-2-4-18-7/h5,7,9,13H,1-4H2,(H,16,17).
What are the key properties of [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid?
[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid has a molecular weight of 261.23 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 122673478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).