(5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C20H25BrN4O2 — CID 136906007

IUPAC(5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C\c3cc(Br)ccc3O)c2C1
InChIInChI=1S/C20H25BrN4O2/c1-4-20(2,3)13-5-7-16-15(10-13)18(24-23-16)19(27)25-22-11-12-9-14(21)6-8-17(12)26/h6,8-9,11,13,26H,4-5,7,10H2,1-3H3,(H,23,24)(H,25,27)/b22-11-/t13-/m1/s1
InChIKeyKJPZEPANAKZIFM-MYSNOUKZSA-N
MW433.35 g/mol
LogP4.18
Rot. Bonds5

About (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

(5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 136906007) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID136906007
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name(5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C\c3cc(Br)ccc3O)c2C1
InChIInChI=1S/C20H25BrN4O2/c1-4-20(2,3)13-5-7-16-15(10-13)18(24-23-16)19(27)25-22-11-12-9-14(21)6-8-17(12)26/h6,8-9,11,13,26H,4-5,7,10H2,1-3H3,(H,23,24)(H,25,27)/b22-11-/t13-/m1/s1
InChIKeyKJPZEPANAKZIFM-MYSNOUKZSA-N
XLogP4.18
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 135688555
(5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136792569
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 135411735
N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 3770779
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 3588845
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-fluorobenzamide
CID 771428
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 135633946
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
CID 135615175
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(2,2-dimethylpropanoylamino)benzamide
CID 135606811
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 135875328
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 136906007) is (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C\c3cc(Br)ccc3O)c2C1.
What is the InChIKey of (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is KJPZEPANAKZIFM-MYSNOUKZSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-4-20(2,3)13-5-7-16-15(10-13)18(24-23-16)19(27)25-22-11-12-9-14(21)6-8-17(12)26/h6,8-9,11,13,26H,4-5,7,10H2,1-3H3,(H,23,24)(H,25,27)/b22-11-/t13-/m1/s1.
What are the key properties of (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
(5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 433.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 136906007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).