ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate

C16H19ClN4O4S — CID 177323502

IUPACethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3cnnc(Cl)c3C2)c(C)n1C
InChIInChI=1S/C16H19ClN4O4S/c1-4-25-16(22)13-7-14(10(2)20(13)3)26(23,24)21-6-5-11-8-18-19-15(17)12(11)9-21/h7-8H,4-6,9H2,1-3H3
InChIKeyVHMNQQOWFCOCPB-UHFFFAOYSA-N
MW398.87 g/mol
LogP1.70
Rot. Bonds4

About ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 177323502) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate
PubChem CID177323502
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Nameethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3cnnc(Cl)c3C2)c(C)n1C
InChIInChI=1S/C16H19ClN4O4S/c1-4-25-16(22)13-7-14(10(2)20(13)3)26(23,24)21-6-5-11-8-18-19-15(17)12(11)9-21/h7-8H,4-6,9H2,1-3H3
InChIKeyVHMNQQOWFCOCPB-UHFFFAOYSA-N
XLogP1.70
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate (CID 177323502) is ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCc3cnnc(Cl)c3C2)c(C)n1C.
What is the InChIKey of ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is VHMNQQOWFCOCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S/c1-4-25-16(22)13-7-14(10(2)20(13)3)26(23,24)21-6-5-11-8-18-19-15(17)12(11)9-21/h7-8H,4-6,9H2,1-3H3.
What are the key properties of ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 398.87 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 177323502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).