[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C22H15F4N3O2 — CID 54580078

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C22H15F4N3O2/c23-17-8-7-13(10-16(17)22(24,25)26)21(31)29-19(15-5-1-2-6-20(15)30)11-18(28-29)14-4-3-9-27-12-14/h1-10,12,19,30H,11H2
InChIKeySRXDEZJWOBHNKL-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.94
Rot. Bonds3

About [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54580078) has the molecular formula C22H15F4N3O2 and a molecular weight of 429.37 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID54580078
Molecular FormulaC22H15F4N3O2
Molecular Weight429.37 g/mol
Exact Mass429.11
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C22H15F4N3O2/c23-17-8-7-13(10-16(17)22(24,25)26)21(31)29-19(15-5-1-2-6-20(15)30)11-18(28-29)14-4-3-9-27-12-14/h1-10,12,19,30H,11H2
InChIKeySRXDEZJWOBHNKL-UHFFFAOYSA-N
XLogP4.94
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.94
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 [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54580078) is [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(F)c(C(F)(F)F)c1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is SRXDEZJWOBHNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2/c23-17-8-7-13(10-16(17)22(24,25)26)21(31)29-19(15-5-1-2-6-20(15)30)11-18(28-29)14-4-3-9-27-12-14/h1-10,12,19,30H,11H2.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 429.37 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54580078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).