3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile

C11H15N3O — CID 114556724

IUPAC3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile
SMILESCCCn1nccc1C(=O)C(C)CC#N
InChIInChI=1S/C11H15N3O/c1-3-8-14-10(5-7-13-14)11(15)9(2)4-6-12/h5,7,9H,3-4,8H2,1-2H3
InChIKeySITXQONSIRZDMM-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.03
Rot. Bonds5

About 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile

3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile (PubChem CID 114556724) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile
PubChem CID114556724
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile
SMILESCCCn1nccc1C(=O)C(C)CC#N
InChIInChI=1S/C11H15N3O/c1-3-8-14-10(5-7-13-14)11(15)9(2)4-6-12/h5,7,9H,3-4,8H2,1-2H3
InChIKeySITXQONSIRZDMM-UHFFFAOYSA-N
XLogP2.03
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile?
The IUPAC name of 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile (CID 114556724) is 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile.
What is the SMILES notation for 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile?
The canonical SMILES for 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile is CCCn1nccc1C(=O)C(C)CC#N.
What is the InChIKey of 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile?
The InChIKey is SITXQONSIRZDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-3-8-14-10(5-7-13-14)11(15)9(2)4-6-12/h5,7,9H,3-4,8H2,1-2H3.
What are the key properties of 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile?
3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile is sourced from PubChem (CID 114556724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).