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

C16H26F2N2O3 — CID 166528622

IUPAC3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane
SMILESCC.Cc1c(C(C)(F)F)nn(CC2(C)CCCCO2)c1C(=O)O
InChIInChI=1S/C14H20F2N2O3.C2H6/c1-9-10(12(19)20)18(17-11(9)14(3,15)16)8-13(2)6-4-5-7-21-13;1-2/h4-8H2,1-3H3,(H,19,20);1-2H3
InChIKeyCYNQHDHPXUGTQB-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.99
Rot. Bonds4

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

3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane (PubChem CID 166528622) has the molecular formula C16H26F2N2O3 and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane
PubChem CID166528622
Molecular FormulaC16H26F2N2O3
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Name3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane
SMILESCC.Cc1c(C(C)(F)F)nn(CC2(C)CCCCO2)c1C(=O)O
InChIInChI=1S/C14H20F2N2O3.C2H6/c1-9-10(12(19)20)18(17-11(9)14(3,15)16)8-13(2)6-4-5-7-21-13;1-2/h4-8H2,1-3H3,(H,19,20);1-2H3
InChIKeyCYNQHDHPXUGTQB-UHFFFAOYSA-N
XLogP3.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.99
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-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane?
The IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane (CID 166528622) is 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane is CC.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;ethane?
The InChIKey is CYNQHDHPXUGTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3.C2H6/c1-9-10(12(19)20)18(17-11(9)14(3,15)16)8-13(2)6-4-5-7-21-13;1-2/h4-8H2,1-3H3,(H,19,20);1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane?
3-(1,1-difluoroethyl)-4-methyl-1-[(2-methyloxan-2-yl)methyl]pyrazole-5-carboxylic acid;ethane has a molecular weight of 332.39 g/mol, XLogP of 3.99, 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;ethane is sourced from PubChem (CID 166528622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).