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

C14H13BrN4OS — CID 2859479

IUPAC6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCc1sc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Br
InChIInChI=1S/C14H13BrN4OS/c1-3-9-8(15)4-10(21-9)12-7(5-16)13(17)20-14-11(12)6(2)18-19-14/h4,12H,3,17H2,1-2H3,(H,18,19)
InChIKeyPASYIKXREVJQTP-UHFFFAOYSA-N
MW365.26 g/mol
LogP3.32
Rot. Bonds2

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

6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2859479) has the molecular formula C14H13BrN4OS and a molecular weight of 365.26 g/mol. Its IUPAC name is 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2859479
Molecular FormulaC14H13BrN4OS
Molecular Weight365.26 g/mol
Exact Mass364.00
IUPAC Name6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCc1sc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Br
InChIInChI=1S/C14H13BrN4OS/c1-3-9-8(15)4-10(21-9)12-7(5-16)13(17)20-14-11(12)6(2)18-19-14/h4,12H,3,17H2,1-2H3,(H,18,19)
InChIKeyPASYIKXREVJQTP-UHFFFAOYSA-N
XLogP3.32
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.32
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
(4S)-6-amino-3-methyl-4-(2,3,5,6-tetramethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6940547
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40552723
(4R)-6-amino-4-(3-bromo-4,5-diethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126137945
methyl (4S)-6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1078772
6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3310519
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
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
6-amino-4-(5-bromothiophen-2-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156357
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2859479) is 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCc1sc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Br.
What is the InChIKey of 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PASYIKXREVJQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4OS/c1-3-9-8(15)4-10(21-9)12-7(5-16)13(17)20-14-11(12)6(2)18-19-14/h4,12H,3,17H2,1-2H3,(H,18,19).
What are the key properties of 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 365.26 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2859479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).