methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate

C15H18ClN3O2 — CID 65192222

IUPACmethyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(C)c1cn(C)nc1C
InChIInChI=1S/C15H18ClN3O2/c1-9(13-8-19(3)18-10(13)2)17-14-7-11(16)5-6-12(14)15(20)21-4/h5-9,17H,1-4H3
InChIKeyWCRSIHCVAPOBLV-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.34
Rot. Bonds4

About methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate

methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate (PubChem CID 65192222) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
PubChem CID65192222
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Namemethyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(C)c1cn(C)nc1C
InChIInChI=1S/C15H18ClN3O2/c1-9(13-8-19(3)18-10(13)2)17-14-7-11(16)5-6-12(14)15(20)21-4/h5-9,17H,1-4H3
InChIKeyWCRSIHCVAPOBLV-UHFFFAOYSA-N
XLogP3.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate (CID 65192222) is methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate is COC(=O)c1ccc(Cl)cc1NC(C)c1cn(C)nc1C.
What is the InChIKey of methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The InChIKey is WCRSIHCVAPOBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-9(13-8-19(3)18-10(13)2)17-14-7-11(16)5-6-12(14)15(20)21-4/h5-9,17H,1-4H3.
What are the key properties of methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate has a molecular weight of 307.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate is sourced from PubChem (CID 65192222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).