methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate

C17H22N2O2 — CID 63272411

IUPACmethyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(Cc2ccccc2C)c1C
InChIInChI=1S/C17H22N2O2/c1-12-7-5-6-8-15(12)11-19-14(3)16(13(2)18-19)9-10-17(20)21-4/h5-8H,9-11H2,1-4H3
InChIKeyFJFINVPXQPDXQW-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.96
Rot. Bonds5

About methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate

methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate (PubChem CID 63272411) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate
PubChem CID63272411
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(Cc2ccccc2C)c1C
InChIInChI=1S/C17H22N2O2/c1-12-7-5-6-8-15(12)11-19-14(3)16(13(2)18-19)9-10-17(20)21-4/h5-8H,9-11H2,1-4H3
InChIKeyFJFINVPXQPDXQW-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]acetate
CID 115463151
3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 115069748
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
methyl 3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 61381036
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648406
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
methyl 2-[2-[(4-formyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetate
CID 115463136
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877
2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid
CID 63272364
3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-methylpropan-1-amine
CID 79225297
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270729

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate (CID 63272411) is methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(Cc2ccccc2C)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate?
The InChIKey is FJFINVPXQPDXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-7-5-6-8-15(12)11-19-14(3)16(13(2)18-19)9-10-17(20)21-4/h5-8H,9-11H2,1-4H3.
What are the key properties of methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate has a molecular weight of 286.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 63272411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).