methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate

C19H17ClN2O4 — CID 2884425

IUPACmethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClN2O4/c1-12-3-5-13(6-4-12)17(23)22-19(25,11-16(21-22)18(24)26-2)14-7-9-15(20)10-8-14/h3-10,25H,11H2,1-2H3
InChIKeyAFNFSTJCGKLWEL-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.87
Rot. Bonds3

About methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate

methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate (PubChem CID 2884425) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate
PubChem CID2884425
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Namemethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClN2O4/c1-12-3-5-13(6-4-12)17(23)22-19(25,11-16(21-22)18(24)26-2)14-7-9-15(20)10-8-14/h3-10,25H,11H2,1-2H3
InChIKeyAFNFSTJCGKLWEL-UHFFFAOYSA-N
XLogP2.87
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate (CID 2884425) is methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate?
The InChIKey is AFNFSTJCGKLWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-12-3-5-13(6-4-12)17(23)22-19(25,11-16(21-22)18(24)26-2)14-7-9-15(20)10-8-14/h3-10,25H,11H2,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate?
methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate has a molecular weight of 372.81 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methylbenzoyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2884425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).