[3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

C22H18FN3O2 — CID 135541367

IUPAC[3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCc1cc(C2=NN(C(=O)c3ccncc3)C(c3ccc(F)cc3)C2)ccc1O
InChIInChI=1S/C22H18FN3O2/c1-14-12-17(4-7-21(14)27)19-13-20(15-2-5-18(23)6-3-15)26(25-19)22(28)16-8-10-24-11-9-16/h2-12,20,27H,13H2,1H3
InChIKeyPMVWEFAPQBDMTM-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.23
Rot. Bonds3

About [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

[3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 135541367) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
PubChem CID135541367
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name[3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCc1cc(C2=NN(C(=O)c3ccncc3)C(c3ccc(F)cc3)C2)ccc1O
InChIInChI=1S/C22H18FN3O2/c1-14-12-17(4-7-21(14)27)19-13-20(15-2-5-18(23)6-3-15)26(25-19)22(28)16-8-10-24-11-9-16/h2-12,20,27H,13H2,1H3
InChIKeyPMVWEFAPQBDMTM-UHFFFAOYSA-N
XLogP4.23
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (CID 135541367) is [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is Cc1cc(C2=NN(C(=O)c3ccncc3)C(c3ccc(F)cc3)C2)ccc1O.
What is the InChIKey of [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is PMVWEFAPQBDMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-14-12-17(4-7-21(14)27)19-13-20(15-2-5-18(23)6-3-15)26(25-19)22(28)16-8-10-24-11-9-16/h2-12,20,27H,13H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
[3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 375.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 135541367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).