4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid

C15H16FN3O3 — CID 171906135

IUPAC4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(F)cc1-c1cnn(CC(=O)N(C)C)c1
InChIInChI=1S/C15H16FN3O3/c1-9-4-12(15(21)22)13(16)5-11(9)10-6-17-19(7-10)8-14(20)18(2)3/h4-7H,8H2,1-3H3,(H,21,22)
InChIKeyZWADEGMIBSYWED-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.78
Rot. Bonds4

About 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid

4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid (PubChem CID 171906135) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid
PubChem CID171906135
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(F)cc1-c1cnn(CC(=O)N(C)C)c1
InChIInChI=1S/C15H16FN3O3/c1-9-4-12(15(21)22)13(16)5-11(9)10-6-17-19(7-10)8-14(20)18(2)3/h4-7H,8H2,1-3H3,(H,21,22)
InChIKeyZWADEGMIBSYWED-UHFFFAOYSA-N
XLogP1.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-fluoro-5-methylbenzoic acid
CID 172914566
2-[4-(4-amino-2,5-difluorophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670012
2-[4-[5-(cyanomethyl)-2-fluorophenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670115
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097
2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid
CID 172914074
2-[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 171921652
2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid
CID 171382939
2-[4-[4-(cyanomethyl)-3-fluorophenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670183
2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172915492
2-[4-[5-(hydroxymethyl)-2-methoxyphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 171919853
2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 171919543
2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 171663223

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid?
The IUPAC name of 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid (CID 171906135) is 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid?
The canonical SMILES for 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid is Cc1cc(C(=O)O)c(F)cc1-c1cnn(CC(=O)N(C)C)c1.
What is the InChIKey of 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid?
The InChIKey is ZWADEGMIBSYWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-9-4-12(15(21)22)13(16)5-11(9)10-6-17-19(7-10)8-14(20)18(2)3/h4-7H,8H2,1-3H3,(H,21,22).
What are the key properties of 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid?
4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid has a molecular weight of 305.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 171906135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).