1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid

C13H16F4N2O2 — CID 166528916

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid
SMILESCc1c(C(F)F)nn(CC2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C13H16F4N2O2/c1-7-9(11(14)15)18-19(10(7)12(20)21)6-8-2-4-13(16,17)5-3-8/h8,11H,2-6H2,1H3,(H,20,21)
InChIKeyBODKKOJTNMYORY-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.65
Rot. Bonds4

About 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid

1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid (PubChem CID 166528916) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.28 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid
PubChem CID166528916
Molecular FormulaC13H16F4N2O2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid
SMILESCc1c(C(F)F)nn(CC2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C13H16F4N2O2/c1-7-9(11(14)15)18-19(10(7)12(20)21)6-8-2-4-13(16,17)5-3-8/h8,11H,2-6H2,1H3,(H,20,21)
InChIKeyBODKKOJTNMYORY-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid (CID 166528916) is 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid is Cc1c(C(F)F)nn(CC2CCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid?
The InChIKey is BODKKOJTNMYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c1-7-9(11(14)15)18-19(10(7)12(20)21)6-8-2-4-13(16,17)5-3-8/h8,11H,2-6H2,1H3,(H,20,21).
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid?
1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166528916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).