[(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate

C16H15ClN4O3 — CID 97021605

IUPAC[(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(=O)n(C)n1)c1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C16H15ClN4O3/c1-9(24-16(23)11-5-7-14(22)21(3)19-11)15-18-12-8-10(17)4-6-13(12)20(15)2/h4-9H,1-3H3/t9-/m1/s1
InChIKeyBKGLZJCQBMRDGY-SECBINFHSA-N
MW346.77 g/mol
LogP2.24
Rot. Bonds3

About [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate

[(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 97021605) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID97021605
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name[(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(=O)n(C)n1)c1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C16H15ClN4O3/c1-9(24-16(23)11-5-7-14(22)21(3)19-11)15-18-12-8-10(17)4-6-13(12)20(15)2/h4-9H,1-3H3/t9-/m1/s1
InChIKeyBKGLZJCQBMRDGY-SECBINFHSA-N
XLogP2.24
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate (CID 97021605) is [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate is C[C@@H](OC(=O)c1ccc(=O)n(C)n1)c1nc2cc(Cl)ccc2n1C.
What is the InChIKey of [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is BKGLZJCQBMRDGY-SECBINFHSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-9(24-16(23)11-5-7-14(22)21(3)19-11)15-18-12-8-10(17)4-6-13(12)20(15)2/h4-9H,1-3H3/t9-/m1/s1.
What are the key properties of [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
[(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 346.77 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl] 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 97021605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).