3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid

C15H15FN2O4 — CID 90184553

IUPAC3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H15FN2O4/c1-15(2,3)22-14(21)18-8-11(13(19)20)12(17-18)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H,19,20)
InChIKeyAXXNLIGUXSBLJB-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.17
Rot. Bonds2

About 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid

3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid (PubChem CID 90184553) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid
PubChem CID90184553
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H15FN2O4/c1-15(2,3)22-14(21)18-8-11(13(19)20)12(17-18)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H,19,20)
InChIKeyAXXNLIGUXSBLJB-UHFFFAOYSA-N
XLogP3.17
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid (CID 90184553) is 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)n1cc(C(=O)O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid?
The InChIKey is AXXNLIGUXSBLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-15(2,3)22-14(21)18-8-11(13(19)20)12(17-18)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid?
3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid has a molecular weight of 306.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 90184553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).