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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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).