ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate

C15H15N3O2 — CID 172989928

IUPACethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc(C)cc(C#N)c2)cn1
InChIInChI=1S/C15H15N3O2/c1-3-20-15(19)10-18-9-14(8-17-18)13-5-11(2)4-12(6-13)7-16/h4-6,8-9H,3,10H2,1-2H3
InChIKeyTXQCRVXYFNCDRI-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.29
Rot. Bonds4

About ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate

ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate (PubChem CID 172989928) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate
PubChem CID172989928
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Nameethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc(C)cc(C#N)c2)cn1
InChIInChI=1S/C15H15N3O2/c1-3-20-15(19)10-18-9-14(8-17-18)13-5-11(2)4-12(6-13)7-16/h4-6,8-9H,3,10H2,1-2H3
InChIKeyTXQCRVXYFNCDRI-UHFFFAOYSA-N
XLogP2.29
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
CID 172989938
ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate
CID 155907503
ethyl 2-[4-(3-propan-2-ylphenyl)pyrazol-1-yl]acetate
CID 123549077
ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
CID 59726341
ethyl 2-[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]pyrazol-1-yl]acetate
CID 156731353
ethyl 2-[4-(aminomethyl)pyrazol-1-yl]acetate
CID 122240626
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid
CID 171361724
3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile
CID 172990844
3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile
CID 172989940
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
CID 118550959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate (CID 172989928) is ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cc(C)cc(C#N)c2)cn1.
What is the InChIKey of ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate?
The InChIKey is TXQCRVXYFNCDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-3-20-15(19)10-18-9-14(8-17-18)13-5-11(2)4-12(6-13)7-16/h4-6,8-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate?
ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate has a molecular weight of 269.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 172989928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).