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

C15H15BrN4OS — CID 3310461

IUPAC6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1C(c1cc(Br)cs1)C(C#N)=C(N)O2
InChIInChI=1S/C15H15BrN4OS/c1-15(2,3)12-11-10(9-4-7(16)6-22-9)8(5-17)13(18)21-14(11)20-19-12/h4,6,10H,18H2,1-3H3,(H,19,20)
InChIKeyRPTAHLQLZWPMOI-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.75
Rot. Bonds1

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

6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3310461) has the molecular formula C15H15BrN4OS and a molecular weight of 379.28 g/mol. Its IUPAC name is 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3310461
Molecular FormulaC15H15BrN4OS
Molecular Weight379.28 g/mol
Exact Mass378.01
IUPAC Name6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1C(c1cc(Br)cs1)C(C#N)=C(N)O2
InChIInChI=1S/C15H15BrN4OS/c1-15(2,3)12-11-10(9-4-7(16)6-22-9)8(5-17)13(18)21-14(11)20-19-12/h4,6,10H,18H2,1-3H3,(H,19,20)
InChIKeyRPTAHLQLZWPMOI-UHFFFAOYSA-N
XLogP3.75
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.75
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
(4R)-6-amino-4-(5-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1239485
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40552723
6-amino-3-tert-butyl-4-(5-chlorothiophen-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156562
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-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2197057
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874
(4R)-6-amino-3-tert-butyl-4-(2,6-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 947770
6-amino-3-tert-butyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155429
2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile
CID 728015
(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3310461) is 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CC(C)(C)c1[nH]nc2c1C(c1cc(Br)cs1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is RPTAHLQLZWPMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4OS/c1-15(2,3)12-11-10(9-4-7(16)6-22-9)8(5-17)13(18)21-14(11)20-19-12/h4,6,10H,18H2,1-3H3,(H,19,20).
What are the key properties of 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 379.28 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3310461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).