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

C21H17BrN4O3 — CID 2944818

IUPAC6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Br)cc4)c32)c1OC
InChIInChI=1S/C21H17BrN4O3/c1-27-15-5-3-4-13(19(15)28-2)16-14(10-23)20(24)29-21-17(16)18(25-26-21)11-6-8-12(22)9-7-11/h3-9,16H,24H2,1-2H3,(H,25,26)
InChIKeyQBKCSNGVYKODLQ-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.07
Rot. Bonds4

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

6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2944818) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2944818
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Br)cc4)c32)c1OC
InChIInChI=1S/C21H17BrN4O3/c1-27-15-5-3-4-13(19(15)28-2)16-14(10-23)20(24)29-21-17(16)18(25-26-21)11-6-8-12(22)9-7-11/h3-9,16H,24H2,1-2H3,(H,25,26)
InChIKeyQBKCSNGVYKODLQ-UHFFFAOYSA-N
XLogP4.07
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-3-(4-fluorophenyl)-4-(4-methoxynaphthalen-1-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838678
(4R)-6-amino-4-(2,3-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401383
6-amino-4-(2,3-dimethoxyphenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3353568
6-amino-3-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3408551
6-amino-3-(4-methoxyphenyl)-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838537
6-amino-4-(2,3-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3330478
(4R)-6-amino-4-(4-bromophenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 993591
(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41039822
6-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 17368747
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-4-(2-bromophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 23637325
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2944818) is 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Br)cc4)c32)c1OC.
What is the InChIKey of 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is QBKCSNGVYKODLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-27-15-5-3-4-13(19(15)28-2)16-14(10-23)20(24)29-21-17(16)18(25-26-21)11-6-8-12(22)9-7-11/h3-9,16H,24H2,1-2H3,(H,25,26).
What are the key properties of 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 453.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2944818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).