4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid

C18H15FN4O3 — CID 166389044

IUPAC4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(NCc1cn[nH]c1C(=O)O)c1ccccc1Nc1ccc(F)cc1
InChIInChI=1S/C18H15FN4O3/c19-12-5-7-13(8-6-12)22-15-4-2-1-3-14(15)17(24)20-9-11-10-21-23-16(11)18(25)26/h1-8,10,22H,9H2,(H,20,24)(H,21,23)(H,25,26)
InChIKeyFJMXFZLGKGQBTE-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.92
Rot. Bonds6

About 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid

4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 166389044) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID166389044
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(NCc1cn[nH]c1C(=O)O)c1ccccc1Nc1ccc(F)cc1
InChIInChI=1S/C18H15FN4O3/c19-12-5-7-13(8-6-12)22-15-4-2-1-3-14(15)17(24)20-9-11-10-21-23-16(11)18(25)26/h1-8,10,22H,9H2,(H,20,24)(H,21,23)(H,25,26)
InChIKeyFJMXFZLGKGQBTE-UHFFFAOYSA-N
XLogP2.92
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-acetamidophenyl)methyl]-2-(4-fluoroanilino)benzamide
CID 18153818
4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274531
N-benzyl-2-(pyridin-4-ylamino)benzamide
CID 24821329
2-anilino-N-(pyridin-4-ylmethyl)benzamide
CID 17396496
3-(4-fluoroanilino)phthalic acid
CID 150630608
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-fluoroanilino)benzamide
CID 18110401
4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274520
2-[4-(benzylcarbamoyl)anilino]benzoic acid
CID 51066167
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(propylamino)benzamide
CID 62177273
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109189433
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-fluoroanilino)benzamide
CID 18139533
2-fluoro-6-(4-fluoroanilino)benzoic acid
CID 82296803

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid (CID 166389044) is 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid is O=C(NCc1cn[nH]c1C(=O)O)c1ccccc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is FJMXFZLGKGQBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-12-5-7-13(8-6-12)22-15-4-2-1-3-14(15)17(24)20-9-11-10-21-23-16(11)18(25)26/h1-8,10,22H,9H2,(H,20,24)(H,21,23)(H,25,26).
What are the key properties of 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 354.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-fluoroanilino)benzoyl]amino]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 166389044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).