4-butan-2-yl-1-methylpyrazole-3-carboxamide

C9H15N3O — CID 134178131

IUPAC4-butan-2-yl-1-methylpyrazole-3-carboxamide
SMILESCCC(C)c1cn(C)nc1C(N)=O
InChIInChI=1S/C9H15N3O/c1-4-6(2)7-5-12(3)11-8(7)9(10)13/h5-6H,4H2,1-3H3,(H2,10,13)
InChIKeyXJUKIMLJUFZQMJ-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.03
Rot. Bonds3

About 4-butan-2-yl-1-methylpyrazole-3-carboxamide

4-butan-2-yl-1-methylpyrazole-3-carboxamide (PubChem CID 134178131) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-butan-2-yl-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-butan-2-yl-1-methylpyrazole-3-carboxamide
PubChem CID134178131
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-butan-2-yl-1-methylpyrazole-3-carboxamide
SMILESCCC(C)c1cn(C)nc1C(N)=O
InChIInChI=1S/C9H15N3O/c1-4-6(2)7-5-12(3)11-8(7)9(10)13/h5-6H,4H2,1-3H3,(H2,10,13)
InChIKeyXJUKIMLJUFZQMJ-UHFFFAOYSA-N
XLogP1.03
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-butan-2-yl-1-methylpyrazole-3-carboxamide (CID 134178131) is 4-butan-2-yl-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-butan-2-yl-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-butan-2-yl-1-methylpyrazole-3-carboxamide is CCC(C)c1cn(C)nc1C(N)=O.
What is the InChIKey of 4-butan-2-yl-1-methylpyrazole-3-carboxamide?
The InChIKey is XJUKIMLJUFZQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-4-6(2)7-5-12(3)11-8(7)9(10)13/h5-6H,4H2,1-3H3,(H2,10,13).
What are the key properties of 4-butan-2-yl-1-methylpyrazole-3-carboxamide?
4-butan-2-yl-1-methylpyrazole-3-carboxamide has a molecular weight of 181.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134178131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).