2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol

C20H23N3O2 — CID 171545314

IUPAC2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol
SMILESCC#Cc1ccc(-c2nnc(N[C@H]3CCCC[C@H]3O)cc2C)c(O)c1
InChIInChI=1S/C20H23N3O2/c1-3-6-14-9-10-15(18(25)12-14)20-13(2)11-19(22-23-20)21-16-7-4-5-8-17(16)24/h9-12,16-17,24-25H,4-5,7-8H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyCLARUJCVJVPDAK-DLBZAZTESA-N
MW337.42 g/mol
LogP3.24
Rot. Bonds3

About 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol

2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol (PubChem CID 171545314) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol
PubChem CID171545314
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol
SMILESCC#Cc1ccc(-c2nnc(N[C@H]3CCCC[C@H]3O)cc2C)c(O)c1
InChIInChI=1S/C20H23N3O2/c1-3-6-14-9-10-15(18(25)12-14)20-13(2)11-19(22-23-20)21-16-7-4-5-8-17(16)24/h9-12,16-17,24-25H,4-5,7-8H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyCLARUJCVJVPDAK-DLBZAZTESA-N
XLogP3.24
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol with MolForge

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Related Compounds

5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
CID 170443425
5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
CID 170022176
trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
CID 171763651
2-[4-[(2-hydroxycyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259223
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methoxyphenol;hydrochloride
CID 166099090
5-cyclopropyl-2-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 167138214
2-[(2-hydroxycycloheptyl)amino]-6-methylpyridine-4-carbonitrile
CID 114769770
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763656
(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
CID 175538440
2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol
CID 170023982
5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 170444102

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol?
The IUPAC name of 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol (CID 171545314) is 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol.
What is the SMILES notation for 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol?
The canonical SMILES for 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol is CC#Cc1ccc(-c2nnc(N[C@H]3CCCC[C@H]3O)cc2C)c(O)c1.
What is the InChIKey of 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol?
The InChIKey is CLARUJCVJVPDAK-DLBZAZTESA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-6-14-9-10-15(18(25)12-14)20-13(2)11-19(22-23-20)21-16-7-4-5-8-17(16)24/h9-12,16-17,24-25H,4-5,7-8H2,1-2H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol?
2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol has a molecular weight of 337.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol is sourced from PubChem (CID 171545314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).