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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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).