N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C18H22N4O3 — CID 87392810

IUPACN-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc2c(c1C(=O)NCCc1ccc(C(=O)NO)cc1)CCCC2
InChIInChI=1S/C18H22N4O3/c1-22-16(14-4-2-3-5-15(14)20-22)18(24)19-11-10-12-6-8-13(9-7-12)17(23)21-25/h6-9,25H,2-5,10-11H2,1H3,(H,19,24)(H,21,23)
InChIKeyOCVDKZOEHQQEAH-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.39
Rot. Bonds5

About N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 87392810) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID87392810
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc2c(c1C(=O)NCCc1ccc(C(=O)NO)cc1)CCCC2
InChIInChI=1S/C18H22N4O3/c1-22-16(14-4-2-3-5-15(14)20-22)18(24)19-11-10-12-6-8-13(9-7-12)17(23)21-25/h6-9,25H,2-5,10-11H2,1H3,(H,19,24)(H,21,23)
InChIKeyOCVDKZOEHQQEAH-UHFFFAOYSA-N
XLogP1.39
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 87392810) is N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is Cn1nc2c(c1C(=O)NCCc1ccc(C(=O)NO)cc1)CCCC2.
What is the InChIKey of N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is OCVDKZOEHQQEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-22-16(14-4-2-3-5-15(14)20-22)18(24)19-11-10-12-6-8-13(9-7-12)17(23)21-25/h6-9,25H,2-5,10-11H2,1H3,(H,19,24)(H,21,23).
What are the key properties of N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 87392810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).