2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide

C12H13N5O — CID 45133713

IUPAC2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccnn1C)c1ccncc1
InChIInChI=1S/C12H13N5O/c1-9(10-3-6-13-7-4-10)15-16-12(18)11-5-8-14-17(11)2/h3-8H,1-2H3,(H,16,18)/b15-9+
InChIKeyYTZHLIWBHKFYNA-OQLLNIDSSA-N
MW243.27 g/mol
LogP0.97
Rot. Bonds3

About 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide

2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide (PubChem CID 45133713) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide
PubChem CID45133713
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccnn1C)c1ccncc1
InChIInChI=1S/C12H13N5O/c1-9(10-3-6-13-7-4-10)15-16-12(18)11-5-8-14-17(11)2/h3-8H,1-2H3,(H,16,18)/b15-9+
InChIKeyYTZHLIWBHKFYNA-OQLLNIDSSA-N
XLogP0.97
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide (CID 45133713) is 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide is C/C(=N\NC(=O)c1ccnn1C)c1ccncc1.
What is the InChIKey of 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide?
The InChIKey is YTZHLIWBHKFYNA-OQLLNIDSSA-N. The full InChI is InChI=1S/C12H13N5O/c1-9(10-3-6-13-7-4-10)15-16-12(18)11-5-8-14-17(11)2/h3-8H,1-2H3,(H,16,18)/b15-9+.
What are the key properties of 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide?
2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 45133713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).