3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile

C14H15N3O — CID 66022110

IUPAC3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
SMILESCc1[nH]n(-c2cccc(C#N)c2)c(=O)c1C(C)C
InChIInChI=1S/C14H15N3O/c1-9(2)13-10(3)16-17(14(13)18)12-6-4-5-11(7-12)8-15/h4-7,9,16H,1-3H3
InChIKeyLDOXRJZNVSYZNL-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.47
Rot. Bonds2

About 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile

3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile (PubChem CID 66022110) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
PubChem CID66022110
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
SMILESCc1[nH]n(-c2cccc(C#N)c2)c(=O)c1C(C)C
InChIInChI=1S/C14H15N3O/c1-9(2)13-10(3)16-17(14(13)18)12-6-4-5-11(7-12)8-15/h4-7,9,16H,1-3H3
InChIKeyLDOXRJZNVSYZNL-UHFFFAOYSA-N
XLogP2.47
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile?
The IUPAC name of 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile (CID 66022110) is 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile.
What is the SMILES notation for 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile?
The canonical SMILES for 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile is Cc1[nH]n(-c2cccc(C#N)c2)c(=O)c1C(C)C.
What is the InChIKey of 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile?
The InChIKey is LDOXRJZNVSYZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-9(2)13-10(3)16-17(14(13)18)12-6-4-5-11(7-12)8-15/h4-7,9,16H,1-3H3.
What are the key properties of 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile?
3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile is sourced from PubChem (CID 66022110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).