3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid

C24H26ClN3O3 — CID 118727471

IUPAC3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26ClN3O3/c1-15-21(22(25)28(27-15)18-8-6-5-7-9-18)23(31)26-19(14-20(29)30)16-10-12-17(13-11-16)24(2,3)4/h5-13,19H,14H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyMZIXNJVVDALVHH-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.08
Rot. Bonds6

About 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid

3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 118727471) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID118727471
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26ClN3O3/c1-15-21(22(25)28(27-15)18-8-6-5-7-9-18)23(31)26-19(14-20(29)30)16-10-12-17(13-11-16)24(2,3)4/h5-13,19H,14H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyMZIXNJVVDALVHH-UHFFFAOYSA-N
XLogP5.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid (CID 118727471) is 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is MZIXNJVVDALVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-15-21(22(25)28(27-15)18-8-6-5-7-9-18)23(31)26-19(14-20(29)30)16-10-12-17(13-11-16)24(2,3)4/h5-13,19H,14H2,1-4H3,(H,26,31)(H,29,30).
What are the key properties of 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 439.94 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 118727471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).