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

C19H15BrN4O3S — CID 2946173

IUPAC6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(Br)c(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc1OC
InChIInChI=1S/C19H15BrN4O3S/c1-25-12-6-9(11(20)7-13(12)26-2)15-10(8-21)18(22)27-19-16(15)17(23-24-19)14-4-3-5-28-14/h3-7,15H,22H2,1-2H3,(H,23,24)
InChIKeyPIHJZQIMOKAQBS-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.14
Rot. Bonds4

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

6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2946173) has the molecular formula C19H15BrN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2946173
Molecular FormulaC19H15BrN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.00
IUPAC Name6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(Br)c(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc1OC
InChIInChI=1S/C19H15BrN4O3S/c1-25-12-6-9(11(20)7-13(12)26-2)15-10(8-21)18(22)27-19-16(15)17(23-24-19)14-4-3-5-28-14/h3-7,15H,22H2,1-2H3,(H,23,24)
InChIKeyPIHJZQIMOKAQBS-UHFFFAOYSA-N
XLogP4.14
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1322829
(4R)-6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087860
6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4581533
6-amino-4-(4-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 146441668
(4S)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2197057
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946555
(4S)-6-amino-4-(3-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087851
6-amino-4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 142445957
(4R)-6-amino-4-(2-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 729269
6-amino-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155323
6-amino-4-(2-methylsulfanylethyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3239805
6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3499385

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2946173) is 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(Br)c(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc1OC.
What is the InChIKey of 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PIHJZQIMOKAQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3S/c1-25-12-6-9(11(20)7-13(12)26-2)15-10(8-21)18(22)27-19-16(15)17(23-24-19)14-4-3-5-28-14/h3-7,15H,22H2,1-2H3,(H,23,24).
What are the key properties of 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 459.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2946173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).