methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate

C14H13N3O3 — CID 125451255

IUPACmethyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)[nH]n(-c2cccc(C#N)c2)c1=O
InChIInChI=1S/C14H13N3O3/c1-9-12(7-13(18)20-2)14(19)17(16-9)11-5-3-4-10(6-11)8-15/h3-6,16H,7H2,1-2H3
InChIKeyAMIKYXGOBOUNIA-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.06
Rot. Bonds3

About methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate

methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate (PubChem CID 125451255) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
PubChem CID125451255
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)[nH]n(-c2cccc(C#N)c2)c1=O
InChIInChI=1S/C14H13N3O3/c1-9-12(7-13(18)20-2)14(19)17(16-9)11-5-3-4-10(6-11)8-15/h3-6,16H,7H2,1-2H3
InChIKeyAMIKYXGOBOUNIA-UHFFFAOYSA-N
XLogP1.06
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125451672
3-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
CID 66022110
3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile
CID 62410028
3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile
CID 115371924
ethyl 2-(5-methyl-3-oxo-2-pyridin-4-yl-1H-pyrazol-4-yl)acetate
CID 125452080
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913
5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one
CID 16584464
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
methyl 2-[2-[(3-cyanophenoxy)methyl]phenyl]acetate
CID 115460593
N,1-bis(3-cyanophenyl)-6-methyl-2-oxopyridine-3-carboxamide
CID 142894550
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate (CID 125451255) is methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate is COC(=O)Cc1c(C)[nH]n(-c2cccc(C#N)c2)c1=O.
What is the InChIKey of methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate?
The InChIKey is AMIKYXGOBOUNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-12(7-13(18)20-2)14(19)17(16-9)11-5-3-4-10(6-11)8-15/h3-6,16H,7H2,1-2H3.
What are the key properties of methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate?
methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate has a molecular weight of 271.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 125451255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).