N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C21H27ClN4O — CID 3770779

IUPACN-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)NN=C(C)c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C21H27ClN4O/c1-5-21(3,4)15-8-11-18-17(12-15)19(25-24-18)20(27)26-23-13(2)14-6-9-16(22)10-7-14/h6-7,9-10,15H,5,8,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyMYYAFYIFBUJZMJ-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.76
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 3770779) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID3770779
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC NameN-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)NN=C(C)c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C21H27ClN4O/c1-5-21(3,4)15-8-11-18-17(12-15)19(25-24-18)20(27)26-23-13(2)14-6-9-16(22)10-7-14/h6-7,9-10,15H,5,8,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyMYYAFYIFBUJZMJ-UHFFFAOYSA-N
XLogP4.76
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 3770779) is N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CCC(C)(C)C1CCc2[nH]nc(C(=O)NN=C(C)c3ccc(Cl)cc3)c2C1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is MYYAFYIFBUJZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-5-21(3,4)15-8-11-18-17(12-15)19(25-24-18)20(27)26-23-13(2)14-6-9-16(22)10-7-14/h6-7,9-10,15H,5,8,11-12H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 386.93 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 3770779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).