4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid

C22H19F3N2O3 — CID 46191616

IUPAC4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid
SMILESCc1cc(-c2cnn(CCCC(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H19F3N2O3/c1-13-9-16(14-11-26-27(12-14)8-4-7-19(28)29)20-15-5-2-3-6-17(15)21(30,18(20)10-13)22(23,24)25/h2-3,5-6,9-12,30H,4,7-8H2,1H3,(H,28,29)
InChIKeyOFVJHTJJYQHJIB-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.50
Rot. Bonds5

About 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid

4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid (PubChem CID 46191616) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid
PubChem CID46191616
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid
SMILESCc1cc(-c2cnn(CCCC(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H19F3N2O3/c1-13-9-16(14-11-26-27(12-14)8-4-7-19(28)29)20-15-5-2-3-6-17(15)21(30,18(20)10-13)22(23,24)25/h2-3,5-6,9-12,30H,4,7-8H2,1H3,(H,28,29)
InChIKeyOFVJHTJJYQHJIB-UHFFFAOYSA-N
XLogP4.50
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid (CID 46191616) is 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid is Cc1cc(-c2cnn(CCCC(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid?
The InChIKey is OFVJHTJJYQHJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-13-9-16(14-11-26-27(12-14)8-4-7-19(28)29)20-15-5-2-3-6-17(15)21(30,18(20)10-13)22(23,24)25/h2-3,5-6,9-12,30H,4,7-8H2,1H3,(H,28,29).
What are the key properties of 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid?
4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid has a molecular weight of 416.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 46191616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).