methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate

C16H21N3O2 — CID 65192221

IUPACmethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(C)c2cn(C)nc2C)c1
InChIInChI=1S/C16H21N3O2/c1-10-6-7-13(16(20)21-5)8-15(10)17-11(2)14-9-19(4)18-12(14)3/h6-9,11,17H,1-5H3
InChIKeyXCKQERAAIZSFKU-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate

methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate (PubChem CID 65192221) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate
PubChem CID65192221
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(C)c2cn(C)nc2C)c1
InChIInChI=1S/C16H21N3O2/c1-10-6-7-13(16(20)21-5)8-15(10)17-11(2)14-9-19(4)18-12(14)3/h6-9,11,17H,1-5H3
InChIKeyXCKQERAAIZSFKU-UHFFFAOYSA-N
XLogP3.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65191652
methyl 4-chloro-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192222
methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192423
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 65192374
ethyl 6-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]pyridine-3-carboxylate
CID 122150645
methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate
CID 175335587
3-[[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]-4-methoxybenzamide
CID 95311143
methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate
CID 125130711
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,4-difluoroaniline
CID 65192411
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,4-dimethylbenzamide
CID 19466965
methyl 4-[(1,3-dimethylpyrazol-4-yl)carbamoyl]benzoate
CID 19346192
methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
CID 43680459

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate (CID 65192221) is methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(C)c2cn(C)nc2C)c1.
What is the InChIKey of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate?
The InChIKey is XCKQERAAIZSFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-6-7-13(16(20)21-5)8-15(10)17-11(2)14-9-19(4)18-12(14)3/h6-9,11,17H,1-5H3.
What are the key properties of methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate?
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate has a molecular weight of 287.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate is sourced from PubChem (CID 65192221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).