1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid

C14H14F2N2O2 — CID 43141357

IUPAC1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(-c2cc(F)ccc2F)n1
InChIInChI=1S/C14H14F2N2O2/c1-14(2,3)18-7-10(13(19)20)12(17-18)9-6-8(15)4-5-11(9)16/h4-7H,1-3H3,(H,19,20)
InChIKeyMLNXDPMVPICVMD-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.28
Rot. Bonds2

About 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid

1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 43141357) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
PubChem CID43141357
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(-c2cc(F)ccc2F)n1
InChIInChI=1S/C14H14F2N2O2/c1-14(2,3)18-7-10(13(19)20)12(17-18)9-6-8(15)4-5-11(9)16/h4-7H,1-3H3,(H,19,20)
InChIKeyMLNXDPMVPICVMD-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid (CID 43141357) is 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(-c2cc(F)ccc2F)n1.
What is the InChIKey of 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is MLNXDPMVPICVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-14(2,3)18-7-10(13(19)20)12(17-18)9-6-8(15)4-5-11(9)16/h4-7H,1-3H3,(H,19,20).
What are the key properties of 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid?
1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43141357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).