3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile

C19H23N5O2 — CID 2367708

IUPAC3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile
SMILESCc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N5O2/c1-15-17(19(26)24(21-15)9-5-8-20)14-18(25)23-12-10-22(11-13-23)16-6-3-2-4-7-16/h2-4,6-7,21H,5,9-14H2,1H3
InChIKeyPYXIBMJQGULIPH-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.29
Rot. Bonds5

About 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile

3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile (PubChem CID 2367708) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile
PubChem CID2367708
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile
SMILESCc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N5O2/c1-15-17(19(26)24(21-15)9-5-8-20)14-18(25)23-12-10-22(11-13-23)16-6-3-2-4-7-16/h2-4,6-7,21H,5,9-14H2,1H3
InChIKeyPYXIBMJQGULIPH-UHFFFAOYSA-N
XLogP1.29
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile (CID 2367708) is 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile is Cc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile?
The InChIKey is PYXIBMJQGULIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-15-17(19(26)24(21-15)9-5-8-20)14-18(25)23-12-10-22(11-13-23)16-6-3-2-4-7-16/h2-4,6-7,21H,5,9-14H2,1H3.
What are the key properties of 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile?
3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile has a molecular weight of 353.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-3-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrazol-2-yl]propanenitrile is sourced from PubChem (CID 2367708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).