6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide

C15H13ClN4O2 — CID 90134895

IUPAC6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide
SMILESC#Cc1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1OC
InChIInChI=1S/C15H13ClN4O2/c1-4-9-6-5-7-10(14(9)22-3)18-11-8-12(16)19-20-13(11)15(21)17-2/h1,5-8H,2-3H3,(H,17,21)(H,18,19)
InChIKeyGCVDQANUULZCOT-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.22
Rot. Bonds4

About 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide

6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide (PubChem CID 90134895) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide
PubChem CID90134895
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide
SMILESC#Cc1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1OC
InChIInChI=1S/C15H13ClN4O2/c1-4-9-6-5-7-10(14(9)22-3)18-11-8-12(16)19-20-13(11)15(21)17-2/h1,5-8H,2-3H3,(H,17,21)(H,18,19)
InChIKeyGCVDQANUULZCOT-UHFFFAOYSA-N
XLogP2.22
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide (CID 90134895) is 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide is C#Cc1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1OC.
What is the InChIKey of 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide?
The InChIKey is GCVDQANUULZCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-4-9-6-5-7-10(14(9)22-3)18-11-8-12(16)19-20-13(11)15(21)17-2/h1,5-8H,2-3H3,(H,17,21)(H,18,19).
What are the key properties of 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide?
6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide has a molecular weight of 316.75 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-ethynyl-2-methoxyanilino)-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 90134895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).