5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide

C14H17N5O — CID 6862370

IUPAC5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccccn2)n[nH]1
InChIInChI=1S/C14H17N5O/c1-14(2,3)12-8-11(17-18-12)13(20)19-16-9-10-6-4-5-7-15-10/h4-9H,1-3H3,(H,17,18)(H,19,20)/b16-9+
InChIKeyYPMCURJBZYMULG-CXUHLZMHSA-N
MW271.32 g/mol
LogP1.87
Rot. Bonds3

About 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6862370) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6862370
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccccn2)n[nH]1
InChIInChI=1S/C14H17N5O/c1-14(2,3)12-8-11(17-18-12)13(20)19-16-9-10-6-4-5-7-15-10/h4-9H,1-3H3,(H,17,18)(H,19,20)/b16-9+
InChIKeyYPMCURJBZYMULG-CXUHLZMHSA-N
XLogP1.87
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide (CID 6862370) is 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2ccccn2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is YPMCURJBZYMULG-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N5O/c1-14(2,3)12-8-11(17-18-12)13(20)19-16-9-10-6-4-5-7-15-10/h4-9H,1-3H3,(H,17,18)(H,19,20)/b16-9+.
What are the key properties of 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 271.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6862370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).