3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol

C20H18N4O2 — CID 22324392

IUPAC3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol
SMILESCOc1ccc(-c2cc3nnccc3[nH]2)cc1NCc1cccc(O)c1
InChIInChI=1S/C20H18N4O2/c1-26-20-6-5-14(17-11-18-16(23-17)7-8-22-24-18)10-19(20)21-12-13-3-2-4-15(25)9-13/h2-11,21,23,25H,12H2,1H3
InChIKeyAOTWMGRSFMQVKF-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.95
Rot. Bonds5

About 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol

3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol (PubChem CID 22324392) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol
PubChem CID22324392
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol
SMILESCOc1ccc(-c2cc3nnccc3[nH]2)cc1NCc1cccc(O)c1
InChIInChI=1S/C20H18N4O2/c1-26-20-6-5-14(17-11-18-16(23-17)7-8-22-24-18)10-19(20)21-12-13-3-2-4-15(25)9-13/h2-11,21,23,25H,12H2,1H3
InChIKeyAOTWMGRSFMQVKF-UHFFFAOYSA-N
XLogP3.95
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol?
The IUPAC name of 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol (CID 22324392) is 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol.
What is the SMILES notation for 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol?
The canonical SMILES for 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol is COc1ccc(-c2cc3nnccc3[nH]2)cc1NCc1cccc(O)c1.
What is the InChIKey of 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol?
The InChIKey is AOTWMGRSFMQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-26-20-6-5-14(17-11-18-16(23-17)7-8-22-24-18)10-19(20)21-12-13-3-2-4-15(25)9-13/h2-11,21,23,25H,12H2,1H3.
What are the key properties of 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol?
3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol has a molecular weight of 346.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-(5H-pyrrolo[3,2-c]pyridazin-6-yl)anilino]methyl]phenol is sourced from PubChem (CID 22324392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).