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

C21H25N3O3 — CID 40780365

IUPAC5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1
InChIInChI=1S/C21H25N3O3/c1-14-21(15(2)24(23-14)18-7-4-3-5-8-18)16-11-12-17(13-16)22-19(25)9-6-10-20(26)27/h3-5,7-8,11-12,16-17H,6,9-10,13H2,1-2H3,(H,22,25)(H,26,27)/t16-,17-/m1/s1
InChIKeyDDIVSUMZTBAXSY-IAGOWNOFSA-N
MW367.45 g/mol
LogP3.27
Rot. Bonds7

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

5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid (PubChem CID 40780365) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
PubChem CID40780365
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1
InChIInChI=1S/C21H25N3O3/c1-14-21(15(2)24(23-14)18-7-4-3-5-8-18)16-11-12-17(13-16)22-19(25)9-6-10-20(26)27/h3-5,7-8,11-12,16-17H,6,9-10,13H2,1-2H3,(H,22,25)(H,26,27)/t16-,17-/m1/s1
InChIKeyDDIVSUMZTBAXSY-IAGOWNOFSA-N
XLogP3.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.27
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-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid (CID 40780365) is 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid is Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1.
What is the InChIKey of 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The InChIKey is DDIVSUMZTBAXSY-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-21(15(2)24(23-14)18-7-4-3-5-8-18)16-11-12-17(13-16)22-19(25)9-6-10-20(26)27/h3-5,7-8,11-12,16-17H,6,9-10,13H2,1-2H3,(H,22,25)(H,26,27)/t16-,17-/m1/s1.
What are the key properties of 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.27, 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-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 40780365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).