1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone

C17H22N2O3 — CID 846530

IUPAC1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2[C@@H]3COC(C)(C)CC3=NN2C(C)=O)cc1
InChIInChI=1S/C17H22N2O3/c1-11(20)19-16(12-5-7-13(21-4)8-6-12)14-10-22-17(2,3)9-15(14)18-19/h5-8,14,16H,9-10H2,1-4H3/t14-,16+/m1/s1
InChIKeyDEYWYIBQEVBCGD-ZBFHGGJFSA-N
MW302.37 g/mol
LogP2.77
Rot. Bonds2

About 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone

1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone (PubChem CID 846530) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone
PubChem CID846530
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2[C@@H]3COC(C)(C)CC3=NN2C(C)=O)cc1
InChIInChI=1S/C17H22N2O3/c1-11(20)19-16(12-5-7-13(21-4)8-6-12)14-10-22-17(2,3)9-15(14)18-19/h5-8,14,16H,9-10H2,1-4H3/t14-,16+/m1/s1
InChIKeyDEYWYIBQEVBCGD-ZBFHGGJFSA-N
XLogP2.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone with MolForge

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Related Compounds

3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydro-2H-pyrano[4,3-c]pyrazole
CID 4713769
1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 56697609
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
1-[5-amino-2-(4-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone;hydroiodide
CID 18527409
1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone
CID 45029129
1-[5-[2,2-bis(methylsulfanyl)ethenyl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15176083
[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
CID 24753841
1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone
CID 101042440
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone (CID 846530) is 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone is COc1ccc([C@H]2[C@@H]3COC(C)(C)CC3=NN2C(C)=O)cc1.
What is the InChIKey of 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone?
The InChIKey is DEYWYIBQEVBCGD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(20)19-16(12-5-7-13(21-4)8-6-12)14-10-22-17(2,3)9-15(14)18-19/h5-8,14,16H,9-10H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone?
1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone has a molecular weight of 302.37 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS)-3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydropyrano[4,3-c]pyrazol-2-yl]ethanone is sourced from PubChem (CID 846530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).