N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide

C17H31N3O — CID 162668036

IUPACN,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C17H31N3O/c1-8-9-10-11-20-14(16(2,3)4)12-13(19-20)15(21)18-17(5,6)7/h12H,8-11H2,1-7H3,(H,18,21)
InChIKeyHIAGHXGOPIEIAM-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.90
Rot. Bonds5

About N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide

N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide (PubChem CID 162668036) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
PubChem CID162668036
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC NameN,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C17H31N3O/c1-8-9-10-11-20-14(16(2,3)4)12-13(19-20)15(21)18-17(5,6)7/h12H,8-11H2,1-7H3,(H,18,21)
InChIKeyHIAGHXGOPIEIAM-UHFFFAOYSA-N
XLogP3.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide?
The IUPAC name of N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide (CID 162668036) is N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide.
What is the SMILES notation for N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide?
The canonical SMILES for N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide is CCCCCn1nc(C(=O)NC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide?
The InChIKey is HIAGHXGOPIEIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-8-9-10-11-20-14(16(2,3)4)12-13(19-20)15(21)18-17(5,6)7/h12H,8-11H2,1-7H3,(H,18,21).
What are the key properties of N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide?
N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide has a molecular weight of 293.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 162668036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).