[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone

C23H17FN6O2 — CID 59463134

IUPAC[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone
SMILESO=C(c1ccn(-c2ccccn2)n1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIInChI=1S/C23H17FN6O2/c24-16-6-3-7-20(31)22(16)19-13-18(15-5-4-10-25-14-15)28-30(19)23(32)17-9-12-29(27-17)21-8-1-2-11-26-21/h1-12,14,19,31H,13H2
InChIKeyVXAHTESMUHNBCK-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.50
Rot. Bonds4

About [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone

[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone (PubChem CID 59463134) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone
PubChem CID59463134
Molecular FormulaC23H17FN6O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone
SMILESO=C(c1ccn(-c2ccccn2)n1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIInChI=1S/C23H17FN6O2/c24-16-6-3-7-20(31)22(16)19-13-18(15-5-4-10-25-14-15)28-30(19)23(32)17-9-12-29(27-17)21-8-1-2-11-26-21/h1-12,14,19,31H,13H2
InChIKeyVXAHTESMUHNBCK-UHFFFAOYSA-N
XLogP3.50
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone (CID 59463134) is [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone is O=C(c1ccn(-c2ccccn2)n1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F.
What is the InChIKey of [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone?
The InChIKey is VXAHTESMUHNBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c24-16-6-3-7-20(31)22(16)19-13-18(15-5-4-10-25-14-15)28-30(19)23(32)17-9-12-29(27-17)21-8-1-2-11-26-21/h1-12,14,19,31H,13H2.
What are the key properties of [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone?
[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone has a molecular weight of 428.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 59463134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).