5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid

C23H25ClN4O3 — CID 50807034

IUPAC5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1CCN(C)c1ccc(NC(=O)c2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C23H25ClN4O3/c1-14-17(15(2)28(4)26-14)11-12-27(3)21-10-9-16(13-19(21)23(30)31)25-22(29)18-7-5-6-8-20(18)24/h5-10,13H,11-12H2,1-4H3,(H,25,29)(H,30,31)
InChIKeyQLCRJCMFHJZYSA-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.32
Rot. Bonds7

About 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid

5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid (PubChem CID 50807034) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid
PubChem CID50807034
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1CCN(C)c1ccc(NC(=O)c2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C23H25ClN4O3/c1-14-17(15(2)28(4)26-14)11-12-27(3)21-10-9-16(13-19(21)23(30)31)25-22(29)18-7-5-6-8-20(18)24/h5-10,13H,11-12H2,1-4H3,(H,25,29)(H,30,31)
InChIKeyQLCRJCMFHJZYSA-UHFFFAOYSA-N
XLogP4.32
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid?
The IUPAC name of 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid (CID 50807034) is 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid is Cc1nn(C)c(C)c1CCN(C)c1ccc(NC(=O)c2ccccc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid?
The InChIKey is QLCRJCMFHJZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-14-17(15(2)28(4)26-14)11-12-27(3)21-10-9-16(13-19(21)23(30)31)25-22(29)18-7-5-6-8-20(18)24/h5-10,13H,11-12H2,1-4H3,(H,25,29)(H,30,31).
What are the key properties of 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid?
5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid has a molecular weight of 440.93 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 50807034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).