methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate

C18H25N3O4 — CID 4886693

IUPACmethyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(N(C)C)cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C18H25N3O4/c1-17(2,3)18(24)11-14(16(23)25-6)19-21(18)15(22)12-7-9-13(10-8-12)20(4)5/h7-10,24H,11H2,1-6H3
InChIKeyWSYDQHPIKXNWTC-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.86
Rot. Bonds3

About methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate

methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 4886693) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID4886693
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namemethyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(N(C)C)cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C18H25N3O4/c1-17(2,3)18(24)11-14(16(23)25-6)19-21(18)15(22)12-7-9-13(10-8-12)20(4)5/h7-10,24H,11H2,1-6H3
InChIKeyWSYDQHPIKXNWTC-UHFFFAOYSA-N
XLogP1.86
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 2858512
[4-(dimethylamino)phenyl]-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1159440
[4-(dimethylamino)phenyl]-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147080
[4-(dimethylamino)phenyl]-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1159586
(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831751
methyl 5-amino-1-[4-(dimethylamino)benzoyl]pyrazole-4-carboxylate
CID 3449796
[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 7111560
[4-(dimethylamino)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80718582
methyl 7-[4-(dimethylamino)benzoyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate
CID 112535220
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate (CID 4886693) is methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2ccc(N(C)C)cc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is WSYDQHPIKXNWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-17(2,3)18(24)11-14(16(23)25-6)19-21(18)15(22)12-7-9-13(10-8-12)20(4)5/h7-10,24H,11H2,1-6H3.
What are the key properties of methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate?
methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 4886693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).