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

C16H20N2O2 — CID 82969757

IUPACmethyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCCc1c(C)nn(Cc2ccccc2C(=O)OC)c1C
InChIInChI=1S/C16H20N2O2/c1-5-14-11(2)17-18(12(14)3)10-13-8-6-7-9-15(13)16(19)20-4/h6-9H,5,10H2,1-4H3
InChIKeyXZDPOUCFYGITNB-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.90
Rot. Bonds4

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

methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate (PubChem CID 82969757) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
PubChem CID82969757
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCCc1c(C)nn(Cc2ccccc2C(=O)OC)c1C
InChIInChI=1S/C16H20N2O2/c1-5-14-11(2)17-18(12(14)3)10-13-8-6-7-9-15(13)16(19)20-4/h6-9H,5,10H2,1-4H3
InChIKeyXZDPOUCFYGITNB-UHFFFAOYSA-N
XLogP2.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621
methyl 2-[[4-(furan-2-carbonylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406670
methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804
[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 61238142
methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate
CID 63272411
methyl 2-[2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]acetate
CID 115463151
methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19448063
methyl 2-[[4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406782
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate (CID 82969757) is methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate is CCc1c(C)nn(Cc2ccccc2C(=O)OC)c1C.
What is the InChIKey of methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is XZDPOUCFYGITNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-14-11(2)17-18(12(14)3)10-13-8-6-7-9-15(13)16(19)20-4/h6-9H,5,10H2,1-4H3.
What are the key properties of methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 272.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 82969757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).