N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide

C12H21N3O2 — CID 134846788

IUPACN-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide
SMILESCCCCCCNC(=O)n1nc(C)cc1OC
InChIInChI=1S/C12H21N3O2/c1-4-5-6-7-8-13-12(16)15-11(17-3)9-10(2)14-15/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyWYYHCIYCLZQRBU-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.34
Rot. Bonds6

About N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide

N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide (PubChem CID 134846788) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide
PubChem CID134846788
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide
SMILESCCCCCCNC(=O)n1nc(C)cc1OC
InChIInChI=1S/C12H21N3O2/c1-4-5-6-7-8-13-12(16)15-11(17-3)9-10(2)14-15/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyWYYHCIYCLZQRBU-UHFFFAOYSA-N
XLogP2.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-methoxy-3-methylpyrazole-1-carboxamide?
The IUPAC name of N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide (CID 134846788) is N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide.
What is the SMILES notation for N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide?
The canonical SMILES for N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide is CCCCCCNC(=O)n1nc(C)cc1OC.
What is the InChIKey of N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide?
The InChIKey is WYYHCIYCLZQRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-5-6-7-8-13-12(16)15-11(17-3)9-10(2)14-15/h9H,4-8H2,1-3H3,(H,13,16).
What are the key properties of N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide?
N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide has a molecular weight of 239.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide is sourced from PubChem (CID 134846788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).