2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

C25H21N5OS — CID 174324341

IUPAC2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCCc1n[nH]c(=O)c2ccc(-c3cnn(C(C)C)c3-c3sc4ccccc4c3C#N)cc12
InChIInChI=1S/C25H21N5OS/c1-4-21-18-11-15(9-10-17(18)25(31)29-28-21)20-13-27-30(14(2)3)23(20)24-19(12-26)16-7-5-6-8-22(16)32-24/h5-11,13-14H,4H2,1-3H3,(H,29,31)
InChIKeyBVXNIPWZHANNTB-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.68
Rot. Bonds4

About 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 174324341) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PubChem CID174324341
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCCc1n[nH]c(=O)c2ccc(-c3cnn(C(C)C)c3-c3sc4ccccc4c3C#N)cc12
InChIInChI=1S/C25H21N5OS/c1-4-21-18-11-15(9-10-17(18)25(31)29-28-21)20-13-27-30(14(2)3)23(20)24-19(12-26)16-7-5-6-8-22(16)32-24/h5-11,13-14H,4H2,1-3H3,(H,29,31)
InChIKeyBVXNIPWZHANNTB-UHFFFAOYSA-N
XLogP5.68
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (CID 174324341) is 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is CCc1n[nH]c(=O)c2ccc(-c3cnn(C(C)C)c3-c3sc4ccccc4c3C#N)cc12.
What is the InChIKey of 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is BVXNIPWZHANNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-4-21-18-11-15(9-10-17(18)25(31)29-28-21)20-13-27-30(14(2)3)23(20)24-19(12-26)16-7-5-6-8-22(16)32-24/h5-11,13-14H,4H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 439.54 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 174324341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).