6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H18Br2N4O3 — CID 19582399

IUPAC6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)c(Br)c(Br)c1OC
InChIInChI=1S/C22H18Br2N4O3/c1-3-30-14-9-12(17(23)18(24)20(14)29-2)15-13(10-25)21(26)31-22-16(15)19(27-28-22)11-7-5-4-6-8-11/h4-9,15H,3,26H2,1-2H3,(H,27,28)
InChIKeyIZGDZSJWCVYTBH-UHFFFAOYSA-N
MW546.22 g/mol
LogP5.23
Rot. Bonds5

About 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 19582399) has the molecular formula C22H18Br2N4O3 and a molecular weight of 546.22 g/mol. Its IUPAC name is 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID19582399
Molecular FormulaC22H18Br2N4O3
Molecular Weight546.22 g/mol
Exact Mass543.97
IUPAC Name6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)c(Br)c(Br)c1OC
InChIInChI=1S/C22H18Br2N4O3/c1-3-30-14-9-12(17(23)18(24)20(14)29-2)15-13(10-25)21(26)31-22-16(15)19(27-28-22)11-7-5-4-6-8-11/h4-9,15H,3,26H2,1-2H3,(H,27,28)
InChIKeyIZGDZSJWCVYTBH-UHFFFAOYSA-N
XLogP5.23
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-(2-ethoxyphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3602260
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1400415
6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819104
6-amino-4-(2,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4679436
6-amino-3-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3309241
6-amino-4-(2-bromophenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3569451
6-amino-4-(2-butoxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2961940
6-amino-3-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155373
(4S)-6-amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7241402
(4S)-6-amino-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7236449
6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2944818

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 19582399) is 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)c(Br)c(Br)c1OC.
What is the InChIKey of 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is IZGDZSJWCVYTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N4O3/c1-3-30-14-9-12(17(23)18(24)20(14)29-2)15-13(10-25)21(26)31-22-16(15)19(27-28-22)11-7-5-4-6-8-11/h4-9,15H,3,26H2,1-2H3,(H,27,28).
What are the key properties of 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 546.22 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 19582399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).