(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

C17H22N2O2 — CID 55562950

IUPAC(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1ccc(C)c(COC(=O)CCn2nc(C)cc2C)c1
InChIInChI=1S/C17H22N2O2/c1-12-5-6-13(2)16(9-12)11-21-17(20)7-8-19-15(4)10-14(3)18-19/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeySVSWBHGXDJYJPT-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.25
Rot. Bonds5

About (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55562950) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55562950
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1ccc(C)c(COC(=O)CCn2nc(C)cc2C)c1
InChIInChI=1S/C17H22N2O2/c1-12-5-6-13(2)16(9-12)11-21-17(20)7-8-19-15(4)10-14(3)18-19/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeySVSWBHGXDJYJPT-UHFFFAOYSA-N
XLogP3.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154
3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55568167
(2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 42899088
[2-(carbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 30237813
2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562039
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397
(1-butyltetrazol-5-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562402
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562849
2-(3-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562156
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55547413
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562159
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55505462

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55562950) is (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1ccc(C)c(COC(=O)CCn2nc(C)cc2C)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is SVSWBHGXDJYJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-5-6-13(2)16(9-12)11-21-17(20)7-8-19-15(4)10-14(3)18-19/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 286.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55562950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).