methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate

C15H18ClN3O2 — CID 65192423

IUPACmethyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NC(C)c2cn(C)nc2C)ccc1Cl
InChIInChI=1S/C15H18ClN3O2/c1-9(13-8-19(3)18-10(13)2)17-11-5-6-14(16)12(7-11)15(20)21-4/h5-9,17H,1-4H3
InChIKeyYYEQJAPSUDSYMY-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate

methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate (PubChem CID 65192423) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
PubChem CID65192423
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Namemethyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NC(C)c2cn(C)nc2C)ccc1Cl
InChIInChI=1S/C15H18ClN3O2/c1-9(13-8-19(3)18-10(13)2)17-11-5-6-14(16)12(7-11)15(20)21-4/h5-9,17H,1-4H3
InChIKeyYYEQJAPSUDSYMY-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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Related Compounds

methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192222
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65191652
2-chloro-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 107678355
3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 82864957
2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 65191967
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate
CID 65192221
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65197115
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylaniline
CID 65191898
methyl 2-chloro-5-[1-(5-methylfuran-2-yl)ethylamino]benzoate
CID 43672750
3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65191851
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 65192374

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate (CID 65192423) is methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate is COC(=O)c1cc(NC(C)c2cn(C)nc2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
The InChIKey is YYEQJAPSUDSYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-9(13-8-19(3)18-10(13)2)17-11-5-6-14(16)12(7-11)15(20)21-4/h5-9,17H,1-4H3.
What are the key properties of methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate?
methyl 2-chloro-5-[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 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate is sourced from PubChem (CID 65192423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).