4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid

C19H18N4O3 — CID 137425607

IUPAC4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid
SMILESCNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N4O3/c1-20-17(13-2-4-14(5-3-13)19(25)26)18(24)23-16-8-6-12(7-9-16)15-10-21-22-11-15/h2-11,17,20H,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyAJRFSISOKUDDHL-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.67
Rot. Bonds6

About 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid

4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid (PubChem CID 137425607) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid
PubChem CID137425607
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid
SMILESCNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N4O3/c1-20-17(13-2-4-14(5-3-13)19(25)26)18(24)23-16-8-6-12(7-9-16)15-10-21-22-11-15/h2-11,17,20H,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyAJRFSISOKUDDHL-UHFFFAOYSA-N
XLogP2.67
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid?
The IUPAC name of 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid (CID 137425607) is 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid is CNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid?
The InChIKey is AJRFSISOKUDDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-20-17(13-2-4-14(5-3-13)19(25)26)18(24)23-16-8-6-12(7-9-16)15-10-21-22-11-15/h2-11,17,20H,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid?
4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid is sourced from PubChem (CID 137425607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).