(6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

C17H16ClN3O3 — CID 30587848

IUPAC(6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OCc3ccc(Cl)nc3)c2C)no1
InChIInChI=1S/C17H16ClN3O3/c1-10-6-14(12(3)21(10)16-7-11(2)24-20-16)17(22)23-9-13-4-5-15(18)19-8-13/h4-8H,9H2,1-3H3
InChIKeyXTQOTBYIXZXBMU-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.80
Rot. Bonds4

About (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

(6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (PubChem CID 30587848) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
PubChem CID30587848
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name(6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OCc3ccc(Cl)nc3)c2C)no1
InChIInChI=1S/C17H16ClN3O3/c1-10-6-14(12(3)21(10)16-7-11(2)24-20-16)17(22)23-9-13-4-5-15(18)19-8-13/h4-8H,9H2,1-3H3
InChIKeyXTQOTBYIXZXBMU-UHFFFAOYSA-N
XLogP3.80
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (CID 30587848) is (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is Cc1cc(-n2c(C)cc(C(=O)OCc3ccc(Cl)nc3)c2C)no1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The InChIKey is XTQOTBYIXZXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-10-6-14(12(3)21(10)16-7-11(2)24-20-16)17(22)23-9-13-4-5-15(18)19-8-13/h4-8H,9H2,1-3H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
(6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is sourced from PubChem (CID 30587848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).