6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

C23H26FN3O3 — CID 19900510

IUPAC6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nn(-c2ccc[nH]2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C23H26FN3O3/c1-14(2)22-19(10-9-18-12-17(28)13-21(29)30-18)23(15-5-7-16(24)8-6-15)27(26-22)20-4-3-11-25-20/h3-8,11,14,17-18,25,28H,9-10,12-13H2,1-2H3
InChIKeyJRMUUXJSZUJDST-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.13
Rot. Bonds6

About 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 19900510) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID19900510
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nn(-c2ccc[nH]2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1
InChIInChI=1S/C23H26FN3O3/c1-14(2)22-19(10-9-18-12-17(28)13-21(29)30-18)23(15-5-7-16(24)8-6-15)27(26-22)20-4-3-11-25-20/h3-8,11,14,17-18,25,28H,9-10,12-13H2,1-2H3
InChIKeyJRMUUXJSZUJDST-UHFFFAOYSA-N
XLogP4.13
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (CID 19900510) is 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is CC(C)c1nn(-c2ccc[nH]2)c(-c2ccc(F)cc2)c1CCC1CC(O)CC(=O)O1.
What is the InChIKey of 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is JRMUUXJSZUJDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-14(2)22-19(10-9-18-12-17(28)13-21(29)30-18)23(15-5-7-16(24)8-6-15)27(26-22)20-4-3-11-25-20/h3-8,11,14,17-18,25,28H,9-10,12-13H2,1-2H3.
What are the key properties of 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 411.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(4-fluorophenyl)-3-propan-2-yl-1-(1H-pyrrol-2-yl)pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 19900510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).