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

C14H20F2N2O3 — CID 166528623

IUPAC3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid
SMILESCc1c(C(C)(F)F)nn(CC2(C)CCCCO2)c1C(=O)O
InChIInChI=1S/C14H20F2N2O3/c1-9-10(12(19)20)18(17-11(9)14(3,15)16)8-13(2)6-4-5-7-21-13/h4-8H2,1-3H3,(H,19,20)
InChIKeyMACFXUNPQCLPEB-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.96
Rot. Bonds4

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

3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid (PubChem CID 166528623) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid
PubChem CID166528623
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid
SMILESCc1c(C(C)(F)F)nn(CC2(C)CCCCO2)c1C(=O)O
InChIInChI=1S/C14H20F2N2O3/c1-9-10(12(19)20)18(17-11(9)14(3,15)16)8-13(2)6-4-5-7-21-13/h4-8H2,1-3H3,(H,19,20)
InChIKeyMACFXUNPQCLPEB-UHFFFAOYSA-N
XLogP2.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid (CID 166528623) is 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid is Cc1c(C(C)(F)F)nn(CC2(C)CCCCO2)c1C(=O)O.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is MACFXUNPQCLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-9-10(12(19)20)18(17-11(9)14(3,15)16)8-13(2)6-4-5-7-21-13/h4-8H2,1-3H3,(H,19,20).
What are the key properties of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid?
3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 302.32 g/mol, XLogP of 2.96, 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-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 166528623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).