3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine

C19H21N3O — CID 54551664

IUPAC3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine
SMILESC=CCn1c(C)c(CC)c2cnnc(OCc3ccccc3)c21
InChIInChI=1S/C19H21N3O/c1-4-11-22-14(3)16(5-2)17-12-20-21-19(18(17)22)23-13-15-9-7-6-8-10-15/h4,6-10,12H,1,5,11,13H2,2-3H3
InChIKeyZKIIHPMPBAFAON-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.07
Rot. Bonds6

About 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine

3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine (PubChem CID 54551664) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine.

Molecular Properties

Compound Name3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine
PubChem CID54551664
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine
SMILESC=CCn1c(C)c(CC)c2cnnc(OCc3ccccc3)c21
InChIInChI=1S/C19H21N3O/c1-4-11-22-14(3)16(5-2)17-12-20-21-19(18(17)22)23-13-15-9-7-6-8-10-15/h4,6-10,12H,1,5,11,13H2,2-3H3
InChIKeyZKIIHPMPBAFAON-UHFFFAOYSA-N
XLogP4.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine?
The IUPAC name of 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine (CID 54551664) is 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine.
What is the SMILES notation for 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine?
The canonical SMILES for 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine is C=CCn1c(C)c(CC)c2cnnc(OCc3ccccc3)c21.
What is the InChIKey of 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine?
The InChIKey is ZKIIHPMPBAFAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-4-11-22-14(3)16(5-2)17-12-20-21-19(18(17)22)23-13-15-9-7-6-8-10-15/h4,6-10,12H,1,5,11,13H2,2-3H3.
What are the key properties of 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine?
3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine has a molecular weight of 307.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-7-phenylmethoxy-1-prop-2-enylpyrrolo[2,3-d]pyridazine is sourced from PubChem (CID 54551664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).