3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

C27H25N3O3 — CID 71269586

IUPAC3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)NC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)n1
InChIInChI=1S/C27H25N3O3/c1-19-10-8-9-15-22(19)23(17-26(31)32)28-27(33)24-16-25(21-13-6-3-7-14-21)30(29-24)18-20-11-4-2-5-12-20/h2-16,23H,17-18H2,1H3,(H,28,33)(H,31,32)
InChIKeyFLLXHPCZMPYHFZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.85
Rot. Bonds8

About 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71269586) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71269586
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)NC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)n1
InChIInChI=1S/C27H25N3O3/c1-19-10-8-9-15-22(19)23(17-26(31)32)28-27(33)24-16-25(21-13-6-3-7-14-21)30(29-24)18-20-11-4-2-5-12-20/h2-16,23H,17-18H2,1H3,(H,28,33)(H,31,32)
InChIKeyFLLXHPCZMPYHFZ-UHFFFAOYSA-N
XLogP4.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (CID 71269586) is 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1C(CC(=O)O)NC(=O)c1cc(-c2ccccc2)n(Cc2ccccc2)n1.
What is the InChIKey of 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is FLLXHPCZMPYHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-10-8-9-15-22(19)23(17-26(31)32)28-27(33)24-16-25(21-13-6-3-7-14-21)30(29-24)18-20-11-4-2-5-12-20/h2-16,23H,17-18H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 439.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71269586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).