2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile

C13H10ClN3O — CID 103118468

IUPAC2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
SMILESCn1ccc(C(=O)C(C#N)c2cccc(Cl)c2)n1
InChIInChI=1S/C13H10ClN3O/c1-17-6-5-12(16-17)13(18)11(8-15)9-3-2-4-10(14)7-9/h2-7,11H,1H3
InChIKeyBFUQFFBWKMAFTQ-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.56
Rot. Bonds3

About 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile

2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile (PubChem CID 103118468) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
PubChem CID103118468
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
SMILESCn1ccc(C(=O)C(C#N)c2cccc(Cl)c2)n1
InChIInChI=1S/C13H10ClN3O/c1-17-6-5-12(16-17)13(18)11(8-15)9-3-2-4-10(14)7-9/h2-7,11H,1H3
InChIKeyBFUQFFBWKMAFTQ-UHFFFAOYSA-N
XLogP2.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
2-(4-ethoxyphenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118513
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 43333987
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile (CID 103118468) is 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile is Cn1ccc(C(=O)C(C#N)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile?
The InChIKey is BFUQFFBWKMAFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-17-6-5-12(16-17)13(18)11(8-15)9-3-2-4-10(14)7-9/h2-7,11H,1H3.
What are the key properties of 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile?
2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile has a molecular weight of 259.70 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 103118468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).