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

C20H14BrClN4O3 — CID 3982673

IUPAC6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Br)cc4)c32)cc(Cl)c1O
InChIInChI=1S/C20H14BrClN4O3/c1-28-14-7-10(6-13(22)18(14)27)15-12(8-23)19(24)29-20-16(15)17(25-26-20)9-2-4-11(21)5-3-9/h2-7,15,27H,24H2,1H3,(H,25,26)
InChIKeyIVVQCNZQBBRMAO-UHFFFAOYSA-N
MW473.71 g/mol
LogP4.42
Rot. Bonds3

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

6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3982673) has the molecular formula C20H14BrClN4O3 and a molecular weight of 473.71 g/mol. Its IUPAC name is 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3982673
Molecular FormulaC20H14BrClN4O3
Molecular Weight473.71 g/mol
Exact Mass471.99
IUPAC Name6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Br)cc4)c32)cc(Cl)c1O
InChIInChI=1S/C20H14BrClN4O3/c1-28-14-7-10(6-13(22)18(14)27)15-12(8-23)19(24)29-20-16(15)17(25-26-20)9-2-4-11(21)5-3-9/h2-7,15,27H,24H2,1H3,(H,25,26)
InChIKeyIVVQCNZQBBRMAO-UHFFFAOYSA-N
XLogP4.42
TPSA117.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.71
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-3-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3408551
(4R)-6-amino-4-(4-bromophenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 993591
(4R)-6-amino-3-(4-chlorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006069
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814
(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1214296
(4S)-6-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044687
(4R)-6-amino-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497177
6-amino-3-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3309241
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2944818
[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1212618
6-amino-3-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155373

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3982673) is 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Br)cc4)c32)cc(Cl)c1O.
What is the InChIKey of 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is IVVQCNZQBBRMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN4O3/c1-28-14-7-10(6-13(22)18(14)27)15-12(8-23)19(24)29-20-16(15)17(25-26-20)9-2-4-11(21)5-3-9/h2-7,15,27H,24H2,1H3,(H,25,26).
What are the key properties of 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 473.71 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-bromophenyl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3982673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).