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

C21H22N2O2 — CID 19586238

IUPACethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(C)cc2)cc1-c1ccc(C)cc1
InChIInChI=1S/C21H22N2O2/c1-4-25-21(24)14-23-20(18-11-7-16(3)8-12-18)13-19(22-23)17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3
InChIKeySTCYDNKSAGTVEP-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.40
Rot. Bonds5

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

ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate (PubChem CID 19586238) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate
PubChem CID19586238
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(C)cc2)cc1-c1ccc(C)cc1
InChIInChI=1S/C21H22N2O2/c1-4-25-21(24)14-23-20(18-11-7-16(3)8-12-18)13-19(22-23)17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3
InChIKeySTCYDNKSAGTVEP-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate (CID 19586238) is ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(C)cc2)cc1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate?
The InChIKey is STCYDNKSAGTVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-25-21(24)14-23-20(18-11-7-16(3)8-12-18)13-19(22-23)17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate?
ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate has a molecular weight of 334.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19586238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).