(5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C25H18FN3O2 — CID 54584998

IUPAC(5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1cccc2c(F)cccc12)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H18FN3O2/c26-21-11-4-8-17-18(21)9-3-10-19(17)25(31)29-23(20-7-1-2-12-24(20)30)14-22(28-29)16-6-5-13-27-15-16/h1-13,15,23,30H,14H2
InChIKeyTZKIDZOMYHTMJT-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.07
Rot. Bonds3

About (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

(5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54584998) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID54584998
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name(5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1cccc2c(F)cccc12)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C25H18FN3O2/c26-21-11-4-8-17-18(21)9-3-10-19(17)25(31)29-23(20-7-1-2-12-24(20)30)14-22(28-29)16-6-5-13-27-15-16/h1-13,15,23,30H,14H2
InChIKeyTZKIDZOMYHTMJT-UHFFFAOYSA-N
XLogP5.07
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54584998) is (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1cccc2c(F)cccc12)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is TZKIDZOMYHTMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c26-21-11-4-8-17-18(21)9-3-10-19(17)25(31)29-23(20-7-1-2-12-24(20)30)14-22(28-29)16-6-5-13-27-15-16/h1-13,15,23,30H,14H2.
What are the key properties of (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
(5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 411.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoronaphthalen-1-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54584998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).