4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide

C15H16BrN5O2 — CID 165415448

IUPAC4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide
SMILESCc1cc(NC(=O)c2c(C(=O)N3CCC3)cnn2C)cc(Br)n1
InChIInChI=1S/C15H16BrN5O2/c1-9-6-10(7-12(16)18-9)19-14(22)13-11(8-17-20(13)2)15(23)21-4-3-5-21/h6-8H,3-5H2,1-2H3,(H,18,19,22)
InChIKeyJEEAFSROIBSLOA-UHFFFAOYSA-N
MW378.23 g/mol
LogP1.98
Rot. Bonds3

About 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide (PubChem CID 165415448) has the molecular formula C15H16BrN5O2 and a molecular weight of 378.23 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide
PubChem CID165415448
Molecular FormulaC15H16BrN5O2
Molecular Weight378.23 g/mol
Exact Mass377.05
IUPAC Name4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide
SMILESCc1cc(NC(=O)c2c(C(=O)N3CCC3)cnn2C)cc(Br)n1
InChIInChI=1S/C15H16BrN5O2/c1-9-6-10(7-12(16)18-9)19-14(22)13-11(8-17-20(13)2)15(23)21-4-3-5-21/h6-8H,3-5H2,1-2H3,(H,18,19,22)
InChIKeyJEEAFSROIBSLOA-UHFFFAOYSA-N
XLogP1.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide (CID 165415448) is 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide is Cc1cc(NC(=O)c2c(C(=O)N3CCC3)cnn2C)cc(Br)n1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is JEEAFSROIBSLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O2/c1-9-6-10(7-12(16)18-9)19-14(22)13-11(8-17-20(13)2)15(23)21-4-3-5-21/h6-8H,3-5H2,1-2H3,(H,18,19,22).
What are the key properties of 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 378.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-(2-bromo-6-methyl-4-pyridinyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 165415448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).