methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate

C18H15ClN2O4 — CID 2858902

IUPACmethyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H15ClN2O4/c1-25-17(23)15-11-18(24,13-5-3-2-4-6-13)21(20-15)16(22)12-7-9-14(19)10-8-12/h2-10,24H,11H2,1H3
InChIKeyCNQJGOUWPQEPPO-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.56
Rot. Bonds3

About methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate

methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate (PubChem CID 2858902) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate
PubChem CID2858902
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Namemethyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H15ClN2O4/c1-25-17(23)15-11-18(24,13-5-3-2-4-6-13)21(20-15)16(22)12-7-9-14(19)10-8-12/h2-10,24H,11H2,1H3
InChIKeyCNQJGOUWPQEPPO-UHFFFAOYSA-N
XLogP2.56
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-ethyl-5-hydroxy-5-p-tolyl-4,5-dihydro-pyrazol-1-yl)-methanone
CID 3107186
5-(4-chlorophenyl)-1-(2-fluorobenzoyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3113628
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl](2-methylphenyl)methanone
CID 3113629
methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2884425
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(phenylacetyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2884761
methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 11836274
(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
(3-chlorophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 587369
methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2884240
(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-5-hydroxy-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3101245

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate (CID 2858902) is methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1.
What is the InChIKey of methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate?
The InChIKey is CNQJGOUWPQEPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-25-17(23)15-11-18(24,13-5-3-2-4-6-13)21(20-15)16(22)12-7-9-14(19)10-8-12/h2-10,24H,11H2,1H3.
What are the key properties of methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate?
methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate has a molecular weight of 358.78 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2858902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).