N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide

C17H22N4O2 — CID 162705327

IUPACN-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide
SMILESC=CCCCn1nc(C(=O)NC(CC)C(N)=O)c2ccccc21
InChIInChI=1S/C17H22N4O2/c1-3-5-8-11-21-14-10-7-6-9-12(14)15(20-21)17(23)19-13(4-2)16(18)22/h3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,18,22)(H,19,23)
InChIKeySHELRBQJCJWWQC-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.00
Rot. Bonds8

About N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide

N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide (PubChem CID 162705327) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide
PubChem CID162705327
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide
SMILESC=CCCCn1nc(C(=O)NC(CC)C(N)=O)c2ccccc21
InChIInChI=1S/C17H22N4O2/c1-3-5-8-11-21-14-10-7-6-9-12(14)15(20-21)17(23)19-13(4-2)16(18)22/h3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,18,22)(H,19,23)
InChIKeySHELRBQJCJWWQC-UHFFFAOYSA-N
XLogP2.00
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide?
The IUPAC name of N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide (CID 162705327) is N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide?
The canonical SMILES for N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide is C=CCCCn1nc(C(=O)NC(CC)C(N)=O)c2ccccc21.
What is the InChIKey of N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide?
The InChIKey is SHELRBQJCJWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-5-8-11-21-14-10-7-6-9-12(14)15(20-21)17(23)19-13(4-2)16(18)22/h3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,18,22)(H,19,23).
What are the key properties of N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide?
N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxobutan-2-yl)-1-pent-4-enylindazole-3-carboxamide is sourced from PubChem (CID 162705327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).