5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

C14H14F2N2O2 — CID 117449714

IUPAC5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(C(C)(C)F)ccc1F
InChIInChI=1S/C14H14F2N2O2/c1-14(2,16)8-4-5-10(15)9(6-8)12-7-11(13(19)20)17-18(12)3/h4-7H,1-3H3,(H,19,20)
InChIKeyNNRDUCHADHHSAQ-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.13
Rot. Bonds3

About 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117449714) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117449714
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(C(C)(C)F)ccc1F
InChIInChI=1S/C14H14F2N2O2/c1-14(2,16)8-4-5-10(15)9(6-8)12-7-11(13(19)20)17-18(12)3/h4-7H,1-3H3,(H,19,20)
InChIKeyNNRDUCHADHHSAQ-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 117449714) is 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(C(C)(C)F)ccc1F.
What is the InChIKey of 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is NNRDUCHADHHSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-14(2,16)8-4-5-10(15)9(6-8)12-7-11(13(19)20)17-18(12)3/h4-7H,1-3H3,(H,19,20).
What are the key properties of 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117449714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).