6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H20N4O3 — CID 78213231

IUPAC6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1cccc(C2C(C#N)=C(N)OC3NNC(c4ccc5c(c4)OCO5)C32)c1
InChIInChI=1S/C21H20N4O3/c1-11-3-2-4-12(7-11)17-14(9-22)20(23)28-21-18(17)19(24-25-21)13-5-6-15-16(8-13)27-10-26-15/h2-8,17-19,21,24-25H,10,23H2,1H3
InChIKeyKMZGZUHVNVUKEC-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.32
Rot. Bonds2

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

6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 78213231) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-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-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID78213231
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1cccc(C2C(C#N)=C(N)OC3NNC(c4ccc5c(c4)OCO5)C32)c1
InChIInChI=1S/C21H20N4O3/c1-11-3-2-4-12(7-11)17-14(9-22)20(23)28-21-18(17)19(24-25-21)13-5-6-15-16(8-13)27-10-26-15/h2-8,17-19,21,24-25H,10,23H2,1H3
InChIKeyKMZGZUHVNVUKEC-UHFFFAOYSA-N
XLogP2.32
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-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
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-(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-[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-ethoxyphenyl)-4-(4-ethylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53447712
6-amino-4-pentan-3-yl-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78206655
6-amino-4-phenyl-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78199712

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-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-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 78213231) is 6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1cccc(C2C(C#N)=C(N)OC3NNC(c4ccc5c(c4)OCO5)C32)c1.
What is the InChIKey of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is KMZGZUHVNVUKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-11-3-2-4-12(7-11)17-14(9-22)20(23)28-21-18(17)19(24-25-21)13-5-6-15-16(8-13)27-10-26-15/h2-8,17-19,21,24-25H,10,23H2,1H3.
What are the key properties of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 376.42 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 78213231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).