2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid

C10H14F2N2O2 — CID 115038705

IUPAC2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid
SMILESCc1nn(C(C)C)c(C)c1C(F)(F)C(=O)O
InChIInChI=1S/C10H14F2N2O2/c1-5(2)14-7(4)8(6(3)13-14)10(11,12)9(15)16/h5H,1-4H3,(H,15,16)
InChIKeyQUBIAVRIHKIVCT-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.26
Rot. Bonds3

About 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid

2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid (PubChem CID 115038705) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid
PubChem CID115038705
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid
SMILESCc1nn(C(C)C)c(C)c1C(F)(F)C(=O)O
InChIInChI=1S/C10H14F2N2O2/c1-5(2)14-7(4)8(6(3)13-14)10(11,12)9(15)16/h5H,1-4H3,(H,15,16)
InChIKeyQUBIAVRIHKIVCT-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid (CID 115038705) is 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid is Cc1nn(C(C)C)c(C)c1C(F)(F)C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid?
The InChIKey is QUBIAVRIHKIVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-5(2)14-7(4)8(6(3)13-14)10(11,12)9(15)16/h5H,1-4H3,(H,15,16).
What are the key properties of 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid?
2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid has a molecular weight of 232.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,2-difluoroacetic acid is sourced from PubChem (CID 115038705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).