tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate

C16H16ClN3O2 — CID 118071302

IUPACtert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cccc(Cl)c2)nn1CC#N
InChIInChI=1S/C16H16ClN3O2/c1-16(2,3)22-15(21)14-10-13(19-20(14)8-7-18)11-5-4-6-12(17)9-11/h4-6,9-10H,8H2,1-3H3
InChIKeyUWYKAYVTJPBKFI-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate

tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate (PubChem CID 118071302) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate
PubChem CID118071302
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Nametert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cccc(Cl)c2)nn1CC#N
InChIInChI=1S/C16H16ClN3O2/c1-16(2,3)22-15(21)14-10-13(19-20(14)8-7-18)11-5-4-6-12(17)9-11/h4-6,9-10H,8H2,1-3H3
InChIKeyUWYKAYVTJPBKFI-UHFFFAOYSA-N
XLogP3.68
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate (CID 118071302) is tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(-c2cccc(Cl)c2)nn1CC#N.
What is the InChIKey of tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate?
The InChIKey is UWYKAYVTJPBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-16(2,3)22-15(21)14-10-13(19-20(14)8-7-18)11-5-4-6-12(17)9-11/h4-6,9-10H,8H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate?
tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate has a molecular weight of 317.78 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 118071302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).