6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H18N4O5 — CID 3139843

IUPAC6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc5c(c4)OCO5)c32)c(OC)c1
InChIInChI=1S/C22H18N4O5/c1-27-12-4-5-13(16(8-12)28-2)18-14(9-23)21(24)31-22-19(18)20(25-26-22)11-3-6-15-17(7-11)30-10-29-15/h3-8,18H,10,24H2,1-2H3,(H,25,26)
InChIKeyDQRBAMAYRQIGLZ-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.04
Rot. Bonds4

About 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3139843) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3139843
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc5c(c4)OCO5)c32)c(OC)c1
InChIInChI=1S/C22H18N4O5/c1-27-12-4-5-13(16(8-12)28-2)18-14(9-23)21(24)31-22-19(18)20(25-26-22)11-3-6-15-17(7-11)30-10-29-15/h3-8,18H,10,24H2,1-2H3,(H,25,26)
InChIKeyDQRBAMAYRQIGLZ-UHFFFAOYSA-N
XLogP3.04
TPSA124.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6737921
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
6-amino-4-(2,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4679436
(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-(2,4-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3779676
6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3279852
6-amino-4-(2,4-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832260
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6626236
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044795
(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41039822
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
6-amino-3-(4-methoxyphenyl)-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838537

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3139843) is 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc5c(c4)OCO5)c32)c(OC)c1.
What is the InChIKey of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is DQRBAMAYRQIGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-27-12-4-5-13(16(8-12)28-2)18-14(9-23)21(24)31-22-19(18)20(25-26-22)11-3-6-15-17(7-11)30-10-29-15/h3-8,18H,10,24H2,1-2H3,(H,25,26).
What are the key properties of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 418.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3139843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).