[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone

C24H22F3N3O3 — CID 46191681

IUPAC[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2cnn(CCO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCCC1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)23(33)19-6-2-1-5-17(19)21-18(16-13-28-30(14-16)9-10-31)11-15(12-20(21)23)22(32)29-7-3-4-8-29/h1-2,5-6,11-14,31,33H,3-4,7-10H2
InChIKeyJHLHDHLUOOLDCK-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.56
Rot. Bonds4

About [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone

[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46191681) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID46191681
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2cnn(CCO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCCC1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)23(33)19-6-2-1-5-17(19)21-18(16-13-28-30(14-16)9-10-31)11-15(12-20(21)23)22(32)29-7-3-4-8-29/h1-2,5-6,11-14,31,33H,3-4,7-10H2
InChIKeyJHLHDHLUOOLDCK-UHFFFAOYSA-N
XLogP3.56
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone (CID 46191681) is [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(-c2cnn(CCO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCCC1.
What is the InChIKey of [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JHLHDHLUOOLDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)23(33)19-6-2-1-5-17(19)21-18(16-13-28-30(14-16)9-10-31)11-15(12-20(21)23)22(32)29-7-3-4-8-29/h1-2,5-6,11-14,31,33H,3-4,7-10H2.
What are the key properties of [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone?
[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 457.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46191681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).