4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane

C19H27N3 — CID 143959424

IUPAC4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane
SMILESCC.CCc1c(-c2ccc(C#N)cc2)nn(C(C)CC)c1C
InChIInChI=1S/C17H21N3.C2H6/c1-5-12(3)20-13(4)16(6-2)17(19-20)15-9-7-14(11-18)8-10-15;1-2/h7-10,12H,5-6H2,1-4H3;1-2H3
InChIKeyRGNUKEVYLACPIN-UHFFFAOYSA-N
MW297.45 g/mol
LogP5.29
Rot. Bonds4

About 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane

4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane (PubChem CID 143959424) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane.

Molecular Properties

Compound Name4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane
PubChem CID143959424
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane
SMILESCC.CCc1c(-c2ccc(C#N)cc2)nn(C(C)CC)c1C
InChIInChI=1S/C17H21N3.C2H6/c1-5-12(3)20-13(4)16(6-2)17(19-20)15-9-7-14(11-18)8-10-15;1-2/h7-10,12H,5-6H2,1-4H3;1-2H3
InChIKeyRGNUKEVYLACPIN-UHFFFAOYSA-N
XLogP5.29
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane?
The IUPAC name of 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane (CID 143959424) is 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane.
What is the SMILES notation for 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane?
The canonical SMILES for 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane is CC.CCc1c(-c2ccc(C#N)cc2)nn(C(C)CC)c1C.
What is the InChIKey of 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane?
The InChIKey is RGNUKEVYLACPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3.C2H6/c1-5-12(3)20-13(4)16(6-2)17(19-20)15-9-7-14(11-18)8-10-15;1-2/h7-10,12H,5-6H2,1-4H3;1-2H3.
What are the key properties of 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane?
4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane has a molecular weight of 297.45 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butan-2-yl-4-ethyl-5-methylpyrazol-3-yl)benzonitrile;ethane is sourced from PubChem (CID 143959424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).