2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C17H20N4O2 — CID 132948257

IUPAC2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCC(C)n1nccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C17H20N4O2/c1-3-10(2)21-12(7-8-20-21)15-11(9-18)17(19)23-14-6-4-5-13(22)16(14)15/h7-8,10,15H,3-6,19H2,1-2H3
InChIKeyHKHRCBUNFOBBQI-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.67
Rot. Bonds3

About 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 132948257) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID132948257
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCC(C)n1nccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C17H20N4O2/c1-3-10(2)21-12(7-8-20-21)15-11(9-18)17(19)23-14-6-4-5-13(22)16(14)15/h7-8,10,15H,3-6,19H2,1-2H3
InChIKeyHKHRCBUNFOBBQI-UHFFFAOYSA-N
XLogP2.67
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 132948257) is 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCC(C)n1nccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is HKHRCBUNFOBBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-10(2)21-12(7-8-20-21)15-11(9-18)17(19)23-14-6-4-5-13(22)16(14)15/h7-8,10,15H,3-6,19H2,1-2H3.
What are the key properties of 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 312.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 132948257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).