methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate

C16H17ClN2O3 — CID 13084155

IUPACmethyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate
SMILESCCCc1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)OC)c1=O
InChIInChI=1S/C16H17ClN2O3/c1-4-5-13-10(2)19(12-8-6-11(17)7-9-12)18-14(15(13)20)16(21)22-3/h6-9H,4-5H2,1-3H3
InChIKeySCQLSRCFARZZAA-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.93
Rot. Bonds4

About methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate

methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate (PubChem CID 13084155) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate
PubChem CID13084155
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Namemethyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate
SMILESCCCc1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)OC)c1=O
InChIInChI=1S/C16H17ClN2O3/c1-4-5-13-10(2)19(12-8-6-11(17)7-9-12)18-14(15(13)20)16(21)22-3/h6-9H,4-5H2,1-3H3
InChIKeySCQLSRCFARZZAA-UHFFFAOYSA-N
XLogP2.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 197225
CID 197225
CID 23681559
CID 23681559
CID 3777338
CID 3777338
CID 23667457
CID 23667457
CID 23671942
CID 23671942
CID 35623558
CID 35623558
CID 43332448
CID 43332448
CID 70576979
CID 70576979
CID 129672266
CID 129672266
CID 16760140
CID 16760140
CID 23684289
CID 23684289
CID 61469807
CID 61469807

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate (CID 13084155) is methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate is CCCc1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)OC)c1=O.
What is the InChIKey of methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate?
The InChIKey is SCQLSRCFARZZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-4-5-13-10(2)19(12-8-6-11(17)7-9-12)18-14(15(13)20)16(21)22-3/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate?
methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-6-methyl-4-oxo-5-propylpyridazine-3-carboxylate is sourced from PubChem (CID 13084155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).