(1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate

C16H20N2O3 — CID 78850726

IUPAC(1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2cnn(C)c2)cc1C
InChIInChI=1S/C16H20N2O3/c1-12-4-5-15(8-13(12)2)20-7-6-16(19)21-11-14-9-17-18(3)10-14/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyHKHYLJAKIAJBTJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.55
Rot. Bonds6

About (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate

(1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate (PubChem CID 78850726) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate
PubChem CID78850726
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2cnn(C)c2)cc1C
InChIInChI=1S/C16H20N2O3/c1-12-4-5-15(8-13(12)2)20-7-6-16(19)21-11-14-9-17-18(3)10-14/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyHKHYLJAKIAJBTJ-UHFFFAOYSA-N
XLogP2.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate
CID 116792106
2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 62125617
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid
CID 83140753
(1-methylpyrazol-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 78797837
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 83140922
4-[(3,4-dimethylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-ol
CID 171700422
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
3-(3,4-dimethylphenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47022940
1-[2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113232754
(1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 51088807

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate?
The IUPAC name of (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate (CID 78850726) is (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate.
What is the SMILES notation for (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate?
The canonical SMILES for (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCc2cnn(C)c2)cc1C.
What is the InChIKey of (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate?
The InChIKey is HKHYLJAKIAJBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-4-5-15(8-13(12)2)20-7-6-16(19)21-11-14-9-17-18(3)10-14/h4-5,8-10H,6-7,11H2,1-3H3.
What are the key properties of (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate?
(1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate is sourced from PubChem (CID 78850726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).