5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol

C18H16ClN3O2 — CID 165036763

IUPAC5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(C[C@H]2CCOC2)c2cnccc12
InChIInChI=1S/C18H16ClN3O2/c19-12-1-2-14(17(23)8-12)18-13-3-5-20-9-15(13)16(21-22-18)7-11-4-6-24-10-11/h1-3,5,8-9,11,23H,4,6-7,10H2/t11-/m1/s1
InChIKeyNMJZWMBWQLIYFQ-LLVKDONJSA-N
MW341.80 g/mol
LogP3.63
Rot. Bonds3

About 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol

5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 165036763) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID165036763
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(C[C@H]2CCOC2)c2cnccc12
InChIInChI=1S/C18H16ClN3O2/c19-12-1-2-14(17(23)8-12)18-13-3-5-20-9-15(13)16(21-22-18)7-11-4-6-24-10-11/h1-3,5,8-9,11,23H,4,6-7,10H2/t11-/m1/s1
InChIKeyNMJZWMBWQLIYFQ-LLVKDONJSA-N
XLogP3.63
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171553769
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-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165003690
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-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852478
2-(4-chlorophenyl)-N-methyl-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
CID 58103194
5-chloro-2-[4-[[(1R,2R)-3-(2,2-difluoroethylidene)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171829531
1-(3-chloro-4-pyridinyl)-3-(oxolan-3-yl)propan-2-ol
CID 103986580
4-chloro-2-hydroxy-N-[2-(oxolan-3-yl)ethyl]benzamide
CID 113415090
3-chloro-N-[2-[(3R)-oxolan-3-yl]ethyl]pyridine-4-carboxamide
CID 124679731

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 165036763) is 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol is Oc1cc(Cl)ccc1-c1nnc(C[C@H]2CCOC2)c2cnccc12.
What is the InChIKey of 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is NMJZWMBWQLIYFQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-12-1-2-14(17(23)8-12)18-13-3-5-20-9-15(13)16(21-22-18)7-11-4-6-24-10-11/h1-3,5,8-9,11,23H,4,6-7,10H2/t11-/m1/s1.
What are the key properties of 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 341.80 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 165036763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).