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

C21H19ClN4O5 — CID 78213717

IUPAC6-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
SMILESCOc1cc(C2C(C#N)=C(N)OC3NNC(c4ccc5c(c4)OCO5)C32)cc(Cl)c1O
InChIInChI=1S/C21H19ClN4O5/c1-28-15-6-10(4-12(22)19(15)27)16-11(7-23)20(24)31-21-17(16)18(25-26-21)9-2-3-13-14(5-9)30-8-29-13/h2-6,16-18,21,25-27H,8,24H2,1H3
InChIKeyYNHBRPRCLVSCNC-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.38
Rot. Bonds3

About 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

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 (PubChem CID 78213717) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID78213717
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name6-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
SMILESCOc1cc(C2C(C#N)=C(N)OC3NNC(c4ccc5c(c4)OCO5)C32)cc(Cl)c1O
InChIInChI=1S/C21H19ClN4O5/c1-28-15-6-10(4-12(22)19(15)27)16-11(7-23)20(24)31-21-17(16)18(25-26-21)9-2-3-13-14(5-9)30-8-29-13/h2-6,16-18,21,25-27H,8,24H2,1H3
InChIKeyYNHBRPRCLVSCNC-UHFFFAOYSA-N
XLogP2.38
TPSA131.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78213231
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-(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-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-3-methyl-4-naphthalen-2-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628541
6-amino-4-(4-tert-butylphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 74708897
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-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 134080462
6-amino-3-(4-ethoxyphenyl)-4-(4-ethylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53447712
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112137
6-amino-4-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78207804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C(C#N)=C(N)OC3NNC(c4ccc5c(c4)OCO5)C32)cc(Cl)c1O.
What is the InChIKey of 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?
The InChIKey is YNHBRPRCLVSCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-28-15-6-10(4-12(22)19(15)27)16-11(7-23)20(24)31-21-17(16)18(25-26-21)9-2-3-13-14(5-9)30-8-29-13/h2-6,16-18,21,25-27H,8,24H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 442.86 g/mol, XLogP of 2.38, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78213717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).