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

C12H13ClN2O3 — CID 2933324

IUPACmethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
SMILESCOC(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3/c1-8-7-12(17,15(14-8)11(16)18-2)9-3-5-10(13)6-4-9/h3-6,17H,7H2,1-2H3
InChIKeyBYQKTXXXKDKZAL-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.33
Rot. Bonds1

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

methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate (PubChem CID 2933324) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
PubChem CID2933324
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Namemethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
SMILESCOC(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3/c1-8-7-12(17,15(14-8)11(16)18-2)9-3-5-10(13)6-4-9/h3-6,17H,7H2,1-2H3
InChIKeyBYQKTXXXKDKZAL-UHFFFAOYSA-N
XLogP2.33
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2885046
Ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-2-pyrazolinecarboxylate
CID 2857894
5-(4-Chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-2-pyrazolinecarbaldehyde
CID 3937927
methyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 46198282
5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde;6-methyl-3H-azepine
CID 142854270
1-[5-(4-chlorophenyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 135065272
(5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 671730
(5R)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 671731
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 1118361
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 1118362
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 3113635
tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 5028211

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate (CID 2933324) is methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate is COC(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The InChIKey is BYQKTXXXKDKZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-8-7-12(17,15(14-8)11(16)18-2)9-3-5-10(13)6-4-9/h3-6,17H,7H2,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 2933324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).