2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile

C18H29N5O — CID 71866879

IUPAC2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1n[nH]c(C)c1CC(C)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H29N5O/c1-12(2)17(11-19)22-6-8-23(9-7-22)18(24)13(3)10-16-14(4)20-21-15(16)5/h12-13,17H,6-10H2,1-5H3,(H,20,21)
InChIKeyGVFUGPLKAPLUKQ-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 71866879) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID71866879
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1n[nH]c(C)c1CC(C)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H29N5O/c1-12(2)17(11-19)22-6-8-23(9-7-22)18(24)13(3)10-16-14(4)20-21-15(16)5/h12-13,17H,6-10H2,1-5H3,(H,20,21)
InChIKeyGVFUGPLKAPLUKQ-UHFFFAOYSA-N
XLogP1.90
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile (CID 71866879) is 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile is Cc1n[nH]c(C)c1CC(C)C(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is GVFUGPLKAPLUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-12(2)17(11-19)22-6-8-23(9-7-22)18(24)13(3)10-16-14(4)20-21-15(16)5/h12-13,17H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 331.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 71866879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).