[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone

C17H14ClFN2O2 — CID 3113628

IUPAC[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCC1=NN(C(=O)c2ccccc2F)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClFN2O2/c1-11-10-17(23,12-6-8-13(18)9-7-12)21(20-11)16(22)14-4-2-3-5-15(14)19/h2-9,23H,10H2,1H3
InChIKeyVYKJSYNUIBRHEZ-UHFFFAOYSA-N
MW332.76 g/mol
LogP3.55
Rot. Bonds2

About [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone

[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone (PubChem CID 3113628) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone
PubChem CID3113628
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Name[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCC1=NN(C(=O)c2ccccc2F)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClFN2O2/c1-11-10-17(23,12-6-8-13(18)9-7-12)21(20-11)16(22)14-4-2-3-5-15(14)19/h2-9,23H,10H2,1H3
InChIKeyVYKJSYNUIBRHEZ-UHFFFAOYSA-N
XLogP3.55
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2845040
(4-Chloro-phenyl)-[3-(4-chloro-phenyl)-5-hydroxy-5-methyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3100400
(4-Chloro-phenyl)-(3-ethyl-5-hydroxy-5-p-tolyl-4,5-dihydro-pyrazol-1-yl)-methanone
CID 3107186
[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 3113607
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl](2-methylphenyl)methanone
CID 3113629
1-(5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-phenylethanone
CID 2857573
1-[(4-chlorophenyl)-oxomethyl]-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylic acid methyl ester
CID 2858902
methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate
CID 2884425
2-Pyrazolin-5-ol, 1-(2-fluorobenzoyl)-3-trifluoromethyl-5-phenyl-
CID 579539
(5-Hydroxy-5-phenyl-3-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-phenyl-methanone
CID 2845036
(4-Chloro-phenyl)-(3-ethyl-5-hydroxy-5-phenyl-4,5-dihydro-pyrazol-1-yl)-methanone
CID 2857540
(2-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2868929

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone (CID 3113628) is [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone is CC1=NN(C(=O)c2ccccc2F)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is VYKJSYNUIBRHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c1-11-10-17(23,12-6-8-13(18)9-7-12)21(20-11)16(22)14-4-2-3-5-15(14)19/h2-9,23H,10H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone?
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 332.76 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 3113628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).