(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C13H11BrN4OS — CID 40552723

IUPAC(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCc1[nH]nc2c1[C@@H](c1cc(Br)cs1)C(C#N)=C(N)O2
InChIInChI=1S/C13H11BrN4OS/c1-2-8-11-10(9-3-6(14)5-20-9)7(4-15)12(16)19-13(11)18-17-8/h3,5,10H,2,16H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyZJIVUSYTOBGAGS-SNVBAGLBSA-N
MW351.23 g/mol
LogP3.01
Rot. Bonds2

About (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 40552723) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID40552723
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC Name(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCc1[nH]nc2c1[C@@H](c1cc(Br)cs1)C(C#N)=C(N)O2
InChIInChI=1S/C13H11BrN4OS/c1-2-8-11-10(9-3-6(14)5-20-9)7(4-15)12(16)19-13(11)18-17-8/h3,5,10H,2,16H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyZJIVUSYTOBGAGS-SNVBAGLBSA-N
XLogP3.01
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832262
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 728013
6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3310461
6-amino-3-ethyl-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3141758
(4S)-6-amino-3-ethyl-4-thiophen-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 914470
6-amino-4-(5-bromothiophen-2-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156357
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166
(4R)-6-amino-3-ethyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672938
2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile
CID 728015
6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2859479
(4S)-6-amino-3-ethyl-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497179
6-amino-3-propyl-4-thiophen-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945590

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 40552723) is (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCc1[nH]nc2c1[C@@H](c1cc(Br)cs1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is ZJIVUSYTOBGAGS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c1-2-8-11-10(9-3-6(14)5-20-9)7(4-15)12(16)19-13(11)18-17-8/h3,5,10H,2,16H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 351.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 40552723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).