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

C21H14N4O5 — CID 3279852

IUPAC6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N4O5/c22-7-12-17(10-1-3-13-15(5-10)28-8-26-13)18-19(24-25-21(18)30-20(12)23)11-2-4-14-16(6-11)29-9-27-14/h1-6,17H,8-9,23H2,(H,24,25)
InChIKeyUJERYHZBBJIACD-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.75
Rot. Bonds2

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

6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3279852) has the molecular formula C21H14N4O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3279852
Molecular FormulaC21H14N4O5
Molecular Weight402.37 g/mol
Exact Mass402.10
IUPAC Name6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N4O5/c22-7-12-17(10-1-3-13-15(5-10)28-8-26-13)18-19(24-25-21(18)30-20(12)23)11-2-4-14-16(6-11)29-9-27-14/h1-6,17H,8-9,23H2,(H,24,25)
InChIKeyUJERYHZBBJIACD-UHFFFAOYSA-N
XLogP2.75
TPSA124.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1224991
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6626236
(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 702326
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3139843
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6737921
(4R)-6-amino-3-(3,4-dimethylphenyl)-4-naphthalen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006228
(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062553
(4R)-6-amino-3-naphthalen-2-yl-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 993605
(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006217
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
6-amino-3-(3,4-dimethylphenyl)-4-(3-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2961969

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3279852) is 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccc2c(c1)OCO2.
What is the InChIKey of 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is UJERYHZBBJIACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O5/c22-7-12-17(10-1-3-13-15(5-10)28-8-26-13)18-19(24-25-21(18)30-20(12)23)11-2-4-14-16(6-11)29-9-27-14/h1-6,17H,8-9,23H2,(H,24,25).
What are the key properties of 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 402.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3279852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).