6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C20H18N4O2S — CID 660197

IUPAC6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C20H18N4O2S/c1-11-3-6-13(7-4-11)27-10-15-18-17(16-8-5-12(2)25-16)14(9-21)19(22)26-20(18)24-23-15/h3-8,17H,10,22H2,1-2H3,(H,23,24)
InChIKeyQHPLVOGJTWERNY-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.13
Rot. Bonds4

About 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 660197) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID660197
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C20H18N4O2S/c1-11-3-6-13(7-4-11)27-10-15-18-17(16-8-5-12(2)25-16)14(9-21)19(22)26-20(18)24-23-15/h3-8,17H,10,22H2,1-2H3,(H,23,24)
InChIKeyQHPLVOGJTWERNY-UHFFFAOYSA-N
XLogP4.13
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 660197) is 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(SCc2[nH]nc3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1.
What is the InChIKey of 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is QHPLVOGJTWERNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-11-3-6-13(7-4-11)27-10-15-18-17(16-8-5-12(2)25-16)14(9-21)19(22)26-20(18)24-23-15/h3-8,17H,10,22H2,1-2H3,(H,23,24).
What are the key properties of 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 378.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(5-methylfuran-2-yl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 660197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).