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

C12H9BrN4OS — CID 728013

IUPAC(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc(Br)cs1)C(C#N)=C(N)O2
InChIInChI=1S/C12H9BrN4OS/c1-5-9-10(8-2-6(13)4-19-8)7(3-14)11(15)18-12(9)17-16-5/h2,4,10H,15H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyVIJQCQDBDUDSBN-SNVBAGLBSA-N
MW337.20 g/mol
LogP2.76
Rot. Bonds1

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

(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 728013) has the molecular formula C12H9BrN4OS and a molecular weight of 337.20 g/mol. Its IUPAC name is (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID728013
Molecular FormulaC12H9BrN4OS
Molecular Weight337.20 g/mol
Exact Mass335.97
IUPAC Name(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc(Br)cs1)C(C#N)=C(N)O2
InChIInChI=1S/C12H9BrN4OS/c1-5-9-10(8-2-6(13)4-19-8)7(3-14)11(15)18-12(9)17-16-5/h2,4,10H,15H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyVIJQCQDBDUDSBN-SNVBAGLBSA-N
XLogP2.76
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.76
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
6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3310461
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40552723
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-methyl-4-(2,3,5,6-tetramethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6940547
2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile
CID 728015
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2972459
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156333
6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2942320
6-amino-4-(furan-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 645331

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 728013) is (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[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-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is VIJQCQDBDUDSBN-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H9BrN4OS/c1-5-9-10(8-2-6(13)4-19-8)7(3-14)11(15)18-12(9)17-16-5/h2,4,10H,15H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 337.20 g/mol, XLogP of 2.76, 1 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-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 728013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).