4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile

C11H15N3O — CID 112670301

IUPAC4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile
SMILESCCc1nn(C)cc1C(=O)C(C)CC#N
InChIInChI=1S/C11H15N3O/c1-4-10-9(7-14(3)13-10)11(15)8(2)5-6-12/h7-8H,4-5H2,1-3H3
InChIKeyQRJYYSGLFKMTKJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.71
Rot. Bonds4

About 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile

4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile (PubChem CID 112670301) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile
PubChem CID112670301
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile
SMILESCCc1nn(C)cc1C(=O)C(C)CC#N
InChIInChI=1S/C11H15N3O/c1-4-10-9(7-14(3)13-10)11(15)8(2)5-6-12/h7-8H,4-5H2,1-3H3
InChIKeyQRJYYSGLFKMTKJ-UHFFFAOYSA-N
XLogP1.71
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
CID 174423861
N-(1-cyanobutyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 103893927
N-but-3-yn-2-yl-3-ethyl-1-methylpyrazole-4-carboxamide
CID 104919693
N-(3-cyanopentan-3-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810446
3-ethyl-N-[(2R)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-carboxamide
CID 102810885
2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
CID 102810601
N-(2-cyanoethyl)-N-cyclopropyl-3-ethyl-1-methylpyrazole-4-carboxamide
CID 103893889
1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one
CID 102811784
4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid
CID 102810267
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811310
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 102810054
3-ethyl-N-(2-hydroxyethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 102810859

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile (CID 112670301) is 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile is CCc1nn(C)cc1C(=O)C(C)CC#N.
What is the InChIKey of 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile?
The InChIKey is QRJYYSGLFKMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-4-10-9(7-14(3)13-10)11(15)8(2)5-6-12/h7-8H,4-5H2,1-3H3.
What are the key properties of 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile?
4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile has a molecular weight of 205.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 112670301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).