methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate

C16H19FN2O2 — CID 63278971

IUPACmethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)C(C)c1c(C)nn(Cc2cccc(F)c2)c1C
InChIInChI=1S/C16H19FN2O2/c1-10(16(20)21-4)15-11(2)18-19(12(15)3)9-13-6-5-7-14(17)8-13/h5-8,10H,9H2,1-4H3
InChIKeySXYUPVGBBRBBIC-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 63278971) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID63278971
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Namemethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)C(C)c1c(C)nn(Cc2cccc(F)c2)c1C
InChIInChI=1S/C16H19FN2O2/c1-10(16(20)21-4)15-11(2)18-19(12(15)3)9-13-6-5-7-14(17)8-13/h5-8,10H,9H2,1-4H3
InChIKeySXYUPVGBBRBBIC-UHFFFAOYSA-N
XLogP2.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-Bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 70687924
2-[1-[[4-(Benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53346142
(3,5-Dimethyl-1-{4-[(E)-2-(4-trifluoromethyl-phenyl)-vinyl]-benzyl}-1H-pyrazol-4-yl)-acetic acid
CID 58071668
2-[3,5-Diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071785
{3,5-Dimethyl-1-[4-(4-trifluoromethyl-phenylethynyl)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071838
2-[1-[[4-(Cyclobutanecarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 68263398
2-[3,5-Dimethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 68263399
ethyl 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16190367
2-[1-[Bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 71625096
(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 1080743
2-(1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 16771504
ethyl 2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-(N-hydroxyimino)acetate
CID 9698942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 63278971) is methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)C(C)c1c(C)nn(Cc2cccc(F)c2)c1C.
What is the InChIKey of methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is SXYUPVGBBRBBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-10(16(20)21-4)15-11(2)18-19(12(15)3)9-13-6-5-7-14(17)8-13/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 290.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 63278971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).