N-hexyl-3,5-dimethylpyrazole-1-carboxamide

C12H21N3O — CID 11579460

IUPACN-hexyl-3,5-dimethylpyrazole-1-carboxamide
SMILESCCCCCCNC(=O)n1nc(C)cc1C
InChIInChI=1S/C12H21N3O/c1-4-5-6-7-8-13-12(16)15-11(3)9-10(2)14-15/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyCFTOWPIUYFEZNI-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.64
Rot. Bonds5

About N-hexyl-3,5-dimethylpyrazole-1-carboxamide

N-hexyl-3,5-dimethylpyrazole-1-carboxamide (PubChem CID 11579460) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is N-hexyl-3,5-dimethylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-hexyl-3,5-dimethylpyrazole-1-carboxamide
PubChem CID11579460
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC NameN-hexyl-3,5-dimethylpyrazole-1-carboxamide
SMILESCCCCCCNC(=O)n1nc(C)cc1C
InChIInChI=1S/C12H21N3O/c1-4-5-6-7-8-13-12(16)15-11(3)9-10(2)14-15/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyCFTOWPIUYFEZNI-UHFFFAOYSA-N
XLogP2.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.64
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-hexyl-3,5-dimethylpyrazole-1-carboxamide?
The IUPAC name of N-hexyl-3,5-dimethylpyrazole-1-carboxamide (CID 11579460) is N-hexyl-3,5-dimethylpyrazole-1-carboxamide.
What is the SMILES notation for N-hexyl-3,5-dimethylpyrazole-1-carboxamide?
The canonical SMILES for N-hexyl-3,5-dimethylpyrazole-1-carboxamide is CCCCCCNC(=O)n1nc(C)cc1C.
What is the InChIKey of N-hexyl-3,5-dimethylpyrazole-1-carboxamide?
The InChIKey is CFTOWPIUYFEZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-5-6-7-8-13-12(16)15-11(3)9-10(2)14-15/h9H,4-8H2,1-3H3,(H,13,16).
What are the key properties of N-hexyl-3,5-dimethylpyrazole-1-carboxamide?
N-hexyl-3,5-dimethylpyrazole-1-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3,5-dimethylpyrazole-1-carboxamide is sourced from PubChem (CID 11579460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).