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

C18H24N4O5 — CID 78255798

IUPAC6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCC1NNC2OC(N)=C(C#N)C(c3cc(OC)c(OC)cc3OC)C12
InChIInChI=1S/C18H24N4O5/c1-23-8-11-16-15(10(7-19)17(20)27-18(16)22-21-11)9-5-13(25-3)14(26-4)6-12(9)24-2/h5-6,11,15-16,18,21-22H,8,20H2,1-4H3
InChIKeyOTDJSMUVLHKMEF-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.59
Rot. Bonds6

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

6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 78255798) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID78255798
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCC1NNC2OC(N)=C(C#N)C(c3cc(OC)c(OC)cc3OC)C12
InChIInChI=1S/C18H24N4O5/c1-23-8-11-16-15(10(7-19)17(20)27-18(16)22-21-11)9-5-13(25-3)14(26-4)6-12(9)24-2/h5-6,11,15-16,18,21-22H,8,20H2,1-4H3
InChIKeyOTDJSMUVLHKMEF-UHFFFAOYSA-N
XLogP0.59
TPSA120.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78207804
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-phenyl-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78199712
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-4-(2-chlorophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628556
6-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53448496
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-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-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628567
(4R)-6-amino-3-propyl-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003403
(4S)-2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 1393530

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 78255798) is 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is COCC1NNC2OC(N)=C(C#N)C(c3cc(OC)c(OC)cc3OC)C12.
What is the InChIKey of 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is OTDJSMUVLHKMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-23-8-11-16-15(10(7-19)17(20)27-18(16)22-21-11)9-5-13(25-3)14(26-4)6-12(9)24-2/h5-6,11,15-16,18,21-22H,8,20H2,1-4H3.
What are the key properties of 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 376.41 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(methoxymethyl)-4-(2,4,5-trimethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 78255798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).