4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

C21H23FN2O3 — CID 164615472

IUPAC4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C21H23FN2O3/c1-21(2,3)19-12-17(14-7-10-18(27-4)16(22)11-14)24(23-19)15-8-5-13(6-9-15)20(25)26/h5-11,17H,12H2,1-4H3,(H,25,26)
InChIKeyKJCVJTKKTLCIAP-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.89
Rot. Bonds4

About 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164615472) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164615472
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C21H23FN2O3/c1-21(2,3)19-12-17(14-7-10-18(27-4)16(22)11-14)24(23-19)15-8-5-13(6-9-15)20(25)26/h5-11,17H,12H2,1-4H3,(H,25,26)
InChIKeyKJCVJTKKTLCIAP-UHFFFAOYSA-N
XLogP4.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164615472) is 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is KJCVJTKKTLCIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-21(2,3)19-12-17(14-7-10-18(27-4)16(22)11-14)24(23-19)15-8-5-13(6-9-15)20(25)26/h5-11,17H,12H2,1-4H3,(H,25,26).
What are the key properties of 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 370.42 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164615472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).