5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide

C11H17N3O — CID 110848079

IUPAC5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCNC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C11H17N3O/c1-5-6-12-10(15)8-7-9(14-13-8)11(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)
InChIKeyIAOWMZPCDMRUTN-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.62
Rot. Bonds3

About 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide

5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide (PubChem CID 110848079) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
PubChem CID110848079
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCNC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C11H17N3O/c1-5-6-12-10(15)8-7-9(14-13-8)11(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)
InChIKeyIAOWMZPCDMRUTN-UHFFFAOYSA-N
XLogP1.62
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide (CID 110848079) is 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide is C=CCNC(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The InChIKey is IAOWMZPCDMRUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-5-6-12-10(15)8-7-9(14-13-8)11(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14).
What are the key properties of 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide has a molecular weight of 207.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 110848079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).