1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid

C15H16FN3O3 — CID 146136990

IUPAC1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)Cn2cc(C(=O)O)cn2)cc1F
InChIInChI=1S/C15H16FN3O3/c1-9-3-4-11(5-13(9)16)10(2)18-14(20)8-19-7-12(6-17-19)15(21)22/h3-7,10H,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCWQDMJIRZKMTRS-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 146136990) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID146136990
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)Cn2cc(C(=O)O)cn2)cc1F
InChIInChI=1S/C15H16FN3O3/c1-9-3-4-11(5-13(9)16)10(2)18-14(20)8-19-7-12(6-17-19)15(21)22/h3-7,10H,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCWQDMJIRZKMTRS-UHFFFAOYSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427810
1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid
CID 146141641
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032695
1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 29089861
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97053597
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]acetamide
CID 156527948
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
2-(azocan-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8583647
2-(4-bromopyrazol-1-yl)-N-(1-phenylethyl)acetamide
CID 19524551
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 146136990) is 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid is Cc1ccc(C(C)NC(=O)Cn2cc(C(=O)O)cn2)cc1F.
What is the InChIKey of 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is CWQDMJIRZKMTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-9-3-4-11(5-13(9)16)10(2)18-14(20)8-19-7-12(6-17-19)15(21)22/h3-7,10H,8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146136990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).