3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide

C31H40N6O4 — CID 157052971

IUPAC3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide
SMILESCc1cc(C(=O)Nc2ccn[nH]2)cc(C)c1O.Cn1ccnc1NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H27N3O2.C12H13N3O2/c1-18(2,3)13-10-12(11-14(15(13)23)19(4,5)6)16(24)21-17-20-8-9-22(17)7;1-7-5-9(6-8(2)11(7)16)12(17)14-10-3-4-13-15-10/h8-11,23H,1-7H3,(H,20,21,24);3-6,16H,1-2H3,(H2,13,14,15,17)
InChIKeyAAKQUUULESPYOD-UHFFFAOYSA-N
MW560.70 g/mol
LogP5.96
Rot. Bonds4

About 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide

3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 157052971) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide
PubChem CID157052971
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide
SMILESCc1cc(C(=O)Nc2ccn[nH]2)cc(C)c1O.Cn1ccnc1NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H27N3O2.C12H13N3O2/c1-18(2,3)13-10-12(11-14(15(13)23)19(4,5)6)16(24)21-17-20-8-9-22(17)7;1-7-5-9(6-8(2)11(7)16)12(17)14-10-3-4-13-15-10/h8-11,23H,1-7H3,(H,20,21,24);3-6,16H,1-2H3,(H2,13,14,15,17)
InChIKeyAAKQUUULESPYOD-UHFFFAOYSA-N
XLogP5.96
TPSA145.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide (CID 157052971) is 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide is Cc1cc(C(=O)Nc2ccn[nH]2)cc(C)c1O.Cn1ccnc1NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is AAKQUUULESPYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.C12H13N3O2/c1-18(2,3)13-10-12(11-14(15(13)23)19(4,5)6)16(24)21-17-20-8-9-22(17)7;1-7-5-9(6-8(2)11(7)16)12(17)14-10-3-4-13-15-10/h8-11,23H,1-7H3,(H,20,21,24);3-6,16H,1-2H3,(H2,13,14,15,17).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide?
3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 560.70 g/mol, XLogP of 5.96, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-N-(1-methylimidazol-2-yl)benzamide;4-hydroxy-3,5-dimethyl-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 157052971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).