1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane

C10H18F2N2O2 — CID 145001463

IUPAC1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
SMILESCC.CC.O=C(O)c1ccn(CC(F)F)n1
InChIInChI=1S/C6H6F2N2O2.2C2H6/c7-5(8)3-10-2-1-4(9-10)6(11)12;2*1-2/h1-2,5H,3H2,(H,11,12);2*1-2H3
InChIKeyGKFLOLZCEUITRF-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.90
Rot. Bonds3

About 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane

1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane (PubChem CID 145001463) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
PubChem CID145001463
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
SMILESCC.CC.O=C(O)c1ccn(CC(F)F)n1
InChIInChI=1S/C6H6F2N2O2.2C2H6/c7-5(8)3-10-2-1-4(9-10)6(11)12;2*1-2/h1-2,5H,3H2,(H,11,12);2*1-2H3
InChIKeyGKFLOLZCEUITRF-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydroxypropyl)pyrazole-3-carboxylic acid
CID 82851071
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
1-(2,2-difluoroethyl)-N'-hydroxypyrazole-3-carboximidamide
CID 136959632
1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624158
1-(2-aminoethyl)pyrazole-3-carboxylic acid
CID 155971421
1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19624153
1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid
CID 97178842
3-tert-butyl-1-(2,2-difluoroethyl)pyrazole
CID 154655757
1-(2,2-difluoroethyl)pyrazole-3-carbonitrile
CID 50896841
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103
1-(2-propoxyethyl)pyrazole-3-carboxylic acid
CID 106453892
methyl 4-[[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]amino]-1H-pyrazole-5-carboxylate
CID 154862546

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane?
The IUPAC name of 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane (CID 145001463) is 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane.
What is the SMILES notation for 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane?
The canonical SMILES for 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane is CC.CC.O=C(O)c1ccn(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane?
The InChIKey is GKFLOLZCEUITRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2.2C2H6/c7-5(8)3-10-2-1-4(9-10)6(11)12;2*1-2/h1-2,5H,3H2,(H,11,12);2*1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane?
1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane has a molecular weight of 236.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane is sourced from PubChem (CID 145001463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).