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

C20H13BrN4O3 — CID 6626236

IUPAC6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccccc1Br
InChIInChI=1S/C20H13BrN4O3/c21-13-4-2-1-3-11(13)16-12(8-22)19(23)28-20-17(16)18(24-25-20)10-5-6-14-15(7-10)27-9-26-14/h1-7,16H,9,23H2,(H,24,25)
InChIKeyBBMVXJXUFQHZRX-UHFFFAOYSA-N
MW437.25 g/mol
LogP3.79
Rot. Bonds2

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

6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 6626236) has the molecular formula C20H13BrN4O3 and a molecular weight of 437.25 g/mol. Its IUPAC name is 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID6626236
Molecular FormulaC20H13BrN4O3
Molecular Weight437.25 g/mol
Exact Mass436.02
IUPAC Name6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccccc1Br
InChIInChI=1S/C20H13BrN4O3/c21-13-4-2-1-3-11(13)16-12(8-22)19(23)28-20-17(16)18(24-25-20)10-5-6-14-15(7-10)27-9-26-14/h1-7,16H,9,23H2,(H,24,25)
InChIKeyBBMVXJXUFQHZRX-UHFFFAOYSA-N
XLogP3.79
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-(2-bromophenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3569451
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-bromophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 23637325
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6737921
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3139843
(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
(4S)-6-amino-4-(2-iodophenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044730
(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
(4S)-6-amino-4-(2-hydroxyphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7831953
(4S)-6-amino-4-(2,3-dichlorophenyl)-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212611
6-amino-3-(3,4-dichlorophenyl)-4-[2-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4074374
(4R)-6-amino-4-(2-fluorophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716346

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 6626236) is 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-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-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2C1c1ccccc1Br.
What is the InChIKey of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is BBMVXJXUFQHZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O3/c21-13-4-2-1-3-11(13)16-12(8-22)19(23)28-20-17(16)18(24-25-20)10-5-6-14-15(7-10)27-9-26-14/h1-7,16H,9,23H2,(H,24,25).
What are the key properties of 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 437.25 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 6626236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).