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

C16H19ClN2O4 — CID 2858512

IUPACmethyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C16H19ClN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-5-7-11(17)8-6-10/h5-8,22H,9H2,1-4H3
InChIKeyZGWPCWLCZBYPED-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.45
Rot. Bonds2

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

methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 2858512) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID2858512
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Namemethyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C16H19ClN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-5-7-11(17)8-6-10/h5-8,22H,9H2,1-4H3
InChIKeyZGWPCWLCZBYPED-UHFFFAOYSA-N
XLogP2.45
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate
CID 4886693
methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1368104
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
CID 15944881
(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713907
(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831754
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2916640
(4-chlorophenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2881876
methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 40543644
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
(4-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7317497
(4-chlorophenyl)-[5-hydroxy-3-tetradecyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4600269

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate (CID 2858512) is methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is ZGWPCWLCZBYPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-5-7-11(17)8-6-10/h5-8,22H,9H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 338.79 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2858512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).