2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid

C16H18N2O4 — CID 171364729

IUPAC2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid
SMILESCOC(=O)C(C)(C)n1cc(-c2cccc(CC(=O)O)c2)cn1
InChIInChI=1S/C16H18N2O4/c1-16(2,15(21)22-3)18-10-13(9-17-18)12-6-4-5-11(7-12)8-14(19)20/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyXLIFBTNUJXRVCW-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.09
Rot. Bonds5

About 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid

2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid (PubChem CID 171364729) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid
PubChem CID171364729
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid
SMILESCOC(=O)C(C)(C)n1cc(-c2cccc(CC(=O)O)c2)cn1
InChIInChI=1S/C16H18N2O4/c1-16(2,15(21)22-3)18-10-13(9-17-18)12-6-4-5-11(7-12)8-14(19)20/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyXLIFBTNUJXRVCW-UHFFFAOYSA-N
XLogP2.09
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-1-yl]propanoic acid
CID 171364727
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
2-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]phenyl]acetic acid
CID 166637739
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506
2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
CID 167442844
2-[3-(2-amino-5-methyl-3-pyridinyl)phenyl]acetic acid
CID 155500382
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
2-[3-(5-propylpyrimidin-2-yl)phenyl]acetic acid
CID 155915416
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-2-methylpropanamide
CID 71448491
2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid
CID 117111528

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid (CID 171364729) is 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid is COC(=O)C(C)(C)n1cc(-c2cccc(CC(=O)O)c2)cn1.
What is the InChIKey of 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid?
The InChIKey is XLIFBTNUJXRVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,15(21)22-3)18-10-13(9-17-18)12-6-4-5-11(7-12)8-14(19)20/h4-7,9-10H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid?
2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid has a molecular weight of 302.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 171364729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).