2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid

C24H21FN4O3 — CID 174492670

IUPAC2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
SMILESCOc1ccccc1-c1cc(Nc2cc(F)ccc2C(=O)O)n(-c2ccccc2CN)n1
InChIInChI=1S/C24H21FN4O3/c1-32-22-9-5-3-7-17(22)20-13-23(27-19-12-16(25)10-11-18(19)24(30)31)29(28-20)21-8-4-2-6-15(21)14-26/h2-13,27H,14,26H2,1H3,(H,30,31)
InChIKeyXOURWOUONBYKOP-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.59
Rot. Bonds7

About 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid

2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid (PubChem CID 174492670) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
PubChem CID174492670
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
SMILESCOc1ccccc1-c1cc(Nc2cc(F)ccc2C(=O)O)n(-c2ccccc2CN)n1
InChIInChI=1S/C24H21FN4O3/c1-32-22-9-5-3-7-17(22)20-13-23(27-19-12-16(25)10-11-18(19)24(30)31)29(28-20)21-8-4-2-6-15(21)14-26/h2-13,27H,14,26H2,1H3,(H,30,31)
InChIKeyXOURWOUONBYKOP-UHFFFAOYSA-N
XLogP4.59
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 154060064
3-[2-(aminomethyl)-4-fluorophenyl]-1-[2-(aminomethyl)phenyl]pyrazol-5-amine
CID 174492715
6-(2-methoxyphenyl)pyridine-2,3-dicarboxylic acid
CID 10923717
4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694
2-[6-(2-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]acetyl chloride
CID 82444119
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
2-[4-fluoro-2-(2-methoxyphenyl)phenyl]acetic acid
CID 162623487
1-(4-fluorophenyl)-3-(2-methoxyphenyl)-5-phenylpyrazole
CID 71568811
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
3-(2-methoxyphenyl)-1-phenylpyrazol-5-amine
CID 16770102
2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
CID 71211670

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid (CID 174492670) is 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid is COc1ccccc1-c1cc(Nc2cc(F)ccc2C(=O)O)n(-c2ccccc2CN)n1.
What is the InChIKey of 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The InChIKey is XOURWOUONBYKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-32-22-9-5-3-7-17(22)20-13-23(27-19-12-16(25)10-11-18(19)24(30)31)29(28-20)21-8-4-2-6-15(21)14-26/h2-13,27H,14,26H2,1H3,(H,30,31).
What are the key properties of 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid has a molecular weight of 432.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 174492670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).