5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol

C19H20ClN3O2 — CID 165003690

IUPAC5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESCOC(C)(C)CCc1nnc(-c2ccc(Cl)cc2O)c2ccncc12
InChIInChI=1S/C19H20ClN3O2/c1-19(2,25-3)8-6-16-15-11-21-9-7-13(15)18(23-22-16)14-5-4-12(20)10-17(14)24/h4-5,7,9-11,24H,6,8H2,1-3H3
InChIKeyXLPOYAPBOHDUJV-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.41
Rot. Bonds5

About 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol

5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 165003690) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID165003690
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESCOC(C)(C)CCc1nnc(-c2ccc(Cl)cc2O)c2ccncc12
InChIInChI=1S/C19H20ClN3O2/c1-19(2,25-3)8-6-16-15-11-21-9-7-13(15)18(23-22-16)14-5-4-12(20)10-17(14)24/h4-5,7,9-11,24H,6,8H2,1-3H3
InChIKeyXLPOYAPBOHDUJV-UHFFFAOYSA-N
XLogP4.41
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 165023400
4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine
CID 165003688
5-chloro-2-[4-[2-[(2R)-4-methylmorpholin-2-yl]ethyl]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 167555748
5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165036763
5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 167041348
5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171553769
2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 171057776
5-chloro-2-[4-[[(2R,4R)-2-methyloxan-4-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 170173123
5-chloro-2-[4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 174213852
5-methyl-2-[4-[2-(4-methylmorpholin-2-yl)ethyl]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165024940
2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 166456152
1-(4-chloro-2-methoxyphenyl)pyrido[3,4-d]pyridazine
CID 175937702

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol (CID 165003690) is 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol is COC(C)(C)CCc1nnc(-c2ccc(Cl)cc2O)c2ccncc12.
What is the InChIKey of 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is XLPOYAPBOHDUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-19(2,25-3)8-6-16-15-11-21-9-7-13(15)18(23-22-16)14-5-4-12(20)10-17(14)24/h4-5,7,9-11,24H,6,8H2,1-3H3.
What are the key properties of 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 357.84 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 165003690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).