(4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide

C19H25N3O2 — CID 124917966

IUPAC(4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide
SMILESCn1cc2c(n1)CCC[C@H]2C(=O)Nc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C19H25N3O2/c1-19(2,3)12-8-9-16(17(23)10-12)20-18(24)13-6-5-7-15-14(13)11-22(4)21-15/h8-11,13,23H,5-7H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyMIMHBDXXIVORMK-CYBMUJFWSA-N
MW327.43 g/mol
LogP3.48
Rot. Bonds2

About (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide

(4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide (PubChem CID 124917966) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide
PubChem CID124917966
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide
SMILESCn1cc2c(n1)CCC[C@H]2C(=O)Nc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C19H25N3O2/c1-19(2,3)12-8-9-16(17(23)10-12)20-18(24)13-6-5-7-15-14(13)11-22(4)21-15/h8-11,13,23H,5-7H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyMIMHBDXXIVORMK-CYBMUJFWSA-N
XLogP3.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide?
The IUPAC name of (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide (CID 124917966) is (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide.
What is the SMILES notation for (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide?
The canonical SMILES for (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide is Cn1cc2c(n1)CCC[C@H]2C(=O)Nc1ccc(C(C)(C)C)cc1O.
What is the InChIKey of (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide?
The InChIKey is MIMHBDXXIVORMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2,3)12-8-9-16(17(23)10-12)20-18(24)13-6-5-7-15-14(13)11-22(4)21-15/h8-11,13,23H,5-7H2,1-4H3,(H,20,24)/t13-/m1/s1.
What are the key properties of (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide?
(4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-tert-butyl-2-hydroxyphenyl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide is sourced from PubChem (CID 124917966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).