tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate

C16H19ClN2O2 — CID 176713842

IUPACtert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate
SMILESCc1cc(-n2cc(CC(=O)OC(C)(C)C)cn2)ccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-11-7-13(5-6-14(11)17)19-10-12(9-18-19)8-15(20)21-16(2,3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyDYPOEGUMKOYTNU-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate

tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate (PubChem CID 176713842) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate
PubChem CID176713842
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Nametert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate
SMILESCc1cc(-n2cc(CC(=O)OC(C)(C)C)cn2)ccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-11-7-13(5-6-14(11)17)19-10-12(9-18-19)8-15(20)21-16(2,3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyDYPOEGUMKOYTNU-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate (CID 176713842) is tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate is Cc1cc(-n2cc(CC(=O)OC(C)(C)C)cn2)ccc1Cl.
What is the InChIKey of tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate?
The InChIKey is DYPOEGUMKOYTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11-7-13(5-6-14(11)17)19-10-12(9-18-19)8-15(20)21-16(2,3)4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate?
tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate has a molecular weight of 306.79 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 176713842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).