6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

C17H22N4O4 — CID 78207804

IUPAC6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCC1NNC2OC(N)=C(C#N)C(c3cc(OC)cc(OC)c3)C12
InChIInChI=1S/C17H22N4O4/c1-22-8-13-15-14(9-4-10(23-2)6-11(5-9)24-3)12(7-18)16(19)25-17(15)21-20-13/h4-6,13-15,17,20-21H,8,19H2,1-3H3
InChIKeyOEEGYNIQKMUMFM-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.58
Rot. Bonds5

About 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 78207804) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID78207804
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCC1NNC2OC(N)=C(C#N)C(c3cc(OC)cc(OC)c3)C12
InChIInChI=1S/C17H22N4O4/c1-22-8-13-15-14(9-4-10(23-2)6-11(5-9)24-3)12(7-18)16(19)25-17(15)21-20-13/h4-6,13-15,17,20-21H,8,19H2,1-3H3
InChIKeyOEEGYNIQKMUMFM-UHFFFAOYSA-N
XLogP0.58
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78255798
6-amino-4-phenyl-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78199712
6-amino-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53460262
6-amino-3-methyl-4-naphthalen-2-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628541
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CID 71628567
6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78223973
6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628547
6-amino-3-(4-ethoxyphenyl)-4-(4-ethylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53447712
6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53451582
6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 134080462
6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 156907812
6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78213717

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 78207804) is 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is COCC1NNC2OC(N)=C(C#N)C(c3cc(OC)cc(OC)c3)C12.
What is the InChIKey of 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is OEEGYNIQKMUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-22-8-13-15-14(9-4-10(23-2)6-11(5-9)24-3)12(7-18)16(19)25-17(15)21-20-13/h4-6,13-15,17,20-21H,8,19H2,1-3H3.
What are the key properties of 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 78207804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).