5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C23H28BrN3O3 — CID 40781481

IUPAC5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1
InChIInChI=1S/C23H28BrN3O3/c1-14-22(15(2)27(26-14)19-7-5-6-17(24)11-19)16-8-9-18(10-16)25-20(28)12-23(3,4)13-21(29)30/h5-9,11,16,18H,10,12-13H2,1-4H3,(H,25,28)(H,29,30)/t16-,18-/m1/s1
InChIKeyVCSQBDMIMFJKHT-SJLPKXTDSA-N
MW474.40 g/mol
LogP4.67
Rot. Bonds7

About 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 40781481) has the molecular formula C23H28BrN3O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID40781481
Molecular FormulaC23H28BrN3O3
Molecular Weight474.40 g/mol
Exact Mass473.13
IUPAC Name5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1
InChIInChI=1S/C23H28BrN3O3/c1-14-22(15(2)27(26-14)19-7-5-6-17(24)11-19)16-8-9-18(10-16)25-20(28)12-23(3,4)13-21(29)30/h5-9,11,16,18H,10,12-13H2,1-4H3,(H,25,28)(H,29,30)/t16-,18-/m1/s1
InChIKeyVCSQBDMIMFJKHT-SJLPKXTDSA-N
XLogP4.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 40781481) is 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1.
What is the InChIKey of 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is VCSQBDMIMFJKHT-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H28BrN3O3/c1-14-22(15(2)27(26-14)19-7-5-6-17(24)11-19)16-8-9-18(10-16)25-20(28)12-23(3,4)13-21(29)30/h5-9,11,16,18H,10,12-13H2,1-4H3,(H,25,28)(H,29,30)/t16-,18-/m1/s1.
What are the key properties of 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 474.40 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 40781481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).