1-tert-butyl-5-methylpyrazole-3-carboxamide

C9H15N3O — CID 89314187

IUPAC1-tert-butyl-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-6-5-7(8(10)13)11-12(6)9(2,3)4/h5H,1-4H3,(H2,10,13)
InChIKeyATBRXSJVUAZMRV-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.05
Rot. Bonds1

About 1-tert-butyl-5-methylpyrazole-3-carboxamide

1-tert-butyl-5-methylpyrazole-3-carboxamide (PubChem CID 89314187) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-tert-butyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-methylpyrazole-3-carboxamide
PubChem CID89314187
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-tert-butyl-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1C(C)(C)C
InChIInChI=1S/C9H15N3O/c1-6-5-7(8(10)13)11-12(6)9(2,3)4/h5H,1-4H3,(H2,10,13)
InChIKeyATBRXSJVUAZMRV-UHFFFAOYSA-N
XLogP1.05
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-methylpyrazole-3-carboxamide (CID 89314187) is 1-tert-butyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-methylpyrazole-3-carboxamide is Cc1cc(C(N)=O)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methylpyrazole-3-carboxamide?
The InChIKey is ATBRXSJVUAZMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6-5-7(8(10)13)11-12(6)9(2,3)4/h5H,1-4H3,(H2,10,13).
What are the key properties of 1-tert-butyl-5-methylpyrazole-3-carboxamide?
1-tert-butyl-5-methylpyrazole-3-carboxamide has a molecular weight of 181.24 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 89314187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).