3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

C20H21N5O2 — CID 70752232

IUPAC3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
SMILESCC1CCc2[nH]nc(C(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c2C1
InChIInChI=1S/C20H21N5O2/c1-13-5-6-17-16(9-13)19(23-22-17)20(27)24-7-8-25(18(26)12-24)15-4-2-3-14(10-15)11-21/h2-4,10,13H,5-9,12H2,1H3,(H,22,23)
InChIKeyBRTNWHMHCZPPKH-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.90
Rot. Bonds2

About 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 70752232) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
PubChem CID70752232
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
SMILESCC1CCc2[nH]nc(C(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c2C1
InChIInChI=1S/C20H21N5O2/c1-13-5-6-17-16(9-13)19(23-22-17)20(27)24-7-8-25(18(26)12-24)15-4-2-3-14(10-15)11-21/h2-4,10,13H,5-9,12H2,1H3,(H,22,23)
InChIKeyBRTNWHMHCZPPKH-UHFFFAOYSA-N
XLogP1.90
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile (CID 70752232) is 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile is CC1CCc2[nH]nc(C(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c2C1.
What is the InChIKey of 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is BRTNWHMHCZPPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-5-6-17-16(9-13)19(23-22-17)20(27)24-7-8-25(18(26)12-24)15-4-2-3-14(10-15)11-21/h2-4,10,13H,5-9,12H2,1H3,(H,22,23).
What are the key properties of 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile?
3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 70752232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).