3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid

C19H18N4O3 — CID 137425450

IUPAC3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid
SMILESCNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H18N4O3/c1-20-17(13-3-2-4-14(9-13)19(25)26)18(24)23-16-7-5-12(6-8-16)15-10-21-22-11-15/h2-11,17,20H,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyNBJFRLCUJCJRPD-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.67
Rot. Bonds6

About 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid

3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid (PubChem CID 137425450) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid
PubChem CID137425450
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid
SMILESCNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H18N4O3/c1-20-17(13-3-2-4-14(9-13)19(25)26)18(24)23-16-7-5-12(6-8-16)15-10-21-22-11-15/h2-11,17,20H,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyNBJFRLCUJCJRPD-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

Analyze 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid with MolForge

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Related Compounds

4-({[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2473088
(2-{[4-(1h-Pyrazol-3-Yl)phenyl]carbamoyl}phenyl)acetic Acid
CID 118797289
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
ethyl 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate
CID 164610645
3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid
CID 164611449
4-{[(1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 1342784
3-[(4-Methylbenzoyl)amino]-5-(2-methylpyrazol-3-yl)benzoic acid
CID 171782852
3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid
CID 175113254
US11479533, Example 30
CID 137425472
US11479533, Example 69
CID 137425519
US11479533, Example 68
CID 137425607
US11479533, Example 67
CID 137425628

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid?
The IUPAC name of 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid (CID 137425450) is 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid.
What is the SMILES notation for 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid?
The canonical SMILES for 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid is CNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid?
The InChIKey is NBJFRLCUJCJRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-20-17(13-3-2-4-14(9-13)19(25)26)18(24)23-16-7-5-12(6-8-16)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 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid?
3-[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 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoic acid is sourced from PubChem (CID 137425450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).