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

C17H15ClN2O4 — CID 171982259

IUPAC[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone
SMILESCC1=NN(C(=O)c2ccc(O)cc2O)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H15ClN2O4/c1-10-9-17(24,11-2-4-12(18)5-3-11)20(19-10)16(23)14-7-6-13(21)8-15(14)22/h2-8,21-22,24H,9H2,1H3
InChIKeyPFPTVHWJJFDYSR-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.82
Rot. Bonds2

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

[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone (PubChem CID 171982259) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone
PubChem CID171982259
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone
SMILESCC1=NN(C(=O)c2ccc(O)cc2O)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H15ClN2O4/c1-10-9-17(24,11-2-4-12(18)5-3-11)20(19-10)16(23)14-7-6-13(21)8-15(14)22/h2-8,21-22,24H,9H2,1H3
InChIKeyPFPTVHWJJFDYSR-UHFFFAOYSA-N
XLogP2.82
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 780777
[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 40523005
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
[(5R)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387345
[(5S)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387344
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1005103
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752
[(5S)-5-hydroxy-3-methyl-5-pyridin-4-yl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 768635
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 2955383
(2,4-dihydroxyphenyl)-[5-hydroxy-5-methyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 56689553
(5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3288494

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone (CID 171982259) is [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone is CC1=NN(C(=O)c2ccc(O)cc2O)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone?
The InChIKey is PFPTVHWJJFDYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-10-9-17(24,11-2-4-12(18)5-3-11)20(19-10)16(23)14-7-6-13(21)8-15(14)22/h2-8,21-22,24H,9H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone?
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone has a molecular weight of 346.77 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 171982259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).