3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid

C13H18F2N2O3 — CID 166528597

IUPAC3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid
SMILESCc1c(C(C)(F)F)nn(CC2(C)CCCO2)c1C(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-8-9(11(18)19)17(16-10(8)13(3,14)15)7-12(2)5-4-6-20-12/h4-7H2,1-3H3,(H,18,19)
InChIKeyIWDGJPNWQBGMGK-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.57
Rot. Bonds4

About 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid

3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid (PubChem CID 166528597) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid
PubChem CID166528597
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid
SMILESCc1c(C(C)(F)F)nn(CC2(C)CCCO2)c1C(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-8-9(11(18)19)17(16-10(8)13(3,14)15)7-12(2)5-4-6-20-12/h4-7H2,1-3H3,(H,18,19)
InChIKeyIWDGJPNWQBGMGK-UHFFFAOYSA-N
XLogP2.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid (CID 166528597) is 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid is Cc1c(C(C)(F)F)nn(CC2(C)CCCO2)c1C(=O)O.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is IWDGJPNWQBGMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-8-9(11(18)19)17(16-10(8)13(3,14)15)7-12(2)5-4-6-20-12/h4-7H2,1-3H3,(H,18,19).
What are the key properties of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid?
3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 288.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 166528597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).