4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid

C12H17F2N3O2 — CID 146599255

IUPAC4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CC(C(=O)O)CCC1n1cc(N)c(C(F)F)n1
InChIInChI=1S/C12H17F2N3O2/c1-6-4-7(12(18)19)2-3-9(6)17-5-8(15)10(16-17)11(13)14/h5-7,9,11H,2-4,15H2,1H3,(H,18,19)
InChIKeyHTZQIRQTIQAYLS-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.46
Rot. Bonds3

About 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid

4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 146599255) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid
PubChem CID146599255
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CC(C(=O)O)CCC1n1cc(N)c(C(F)F)n1
InChIInChI=1S/C12H17F2N3O2/c1-6-4-7(12(18)19)2-3-9(6)17-5-8(15)10(16-17)11(13)14/h5-7,9,11H,2-4,15H2,1H3,(H,18,19)
InChIKeyHTZQIRQTIQAYLS-UHFFFAOYSA-N
XLogP2.46
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid (CID 146599255) is 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid is CC1CC(C(=O)O)CCC1n1cc(N)c(C(F)F)n1.
What is the InChIKey of 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is HTZQIRQTIQAYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-6-4-7(12(18)19)2-3-9(6)17-5-8(15)10(16-17)11(13)14/h5-7,9,11H,2-4,15H2,1H3,(H,18,19).
What are the key properties of 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid?
4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146599255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).