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

C22H24F3N3O3 — CID 26743424

IUPAC5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1
InChIInChI=1S/C22H24F3N3O3/c1-13-21(15-6-9-17(12-15)26-19(29)4-3-5-20(30)31)14(2)28(27-13)18-10-7-16(8-11-18)22(23,24)25/h6-11,15,17H,3-5,12H2,1-2H3,(H,26,29)(H,30,31)/t15-,17-/m1/s1
InChIKeyYWAANJNCLUQGBY-NVXWUHKLSA-N
MW435.45 g/mol
LogP4.29
Rot. Bonds7

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

5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid (PubChem CID 26743424) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
PubChem CID26743424
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1
InChIInChI=1S/C22H24F3N3O3/c1-13-21(15-6-9-17(12-15)26-19(29)4-3-5-20(30)31)14(2)28(27-13)18-10-7-16(8-11-18)22(23,24)25/h6-11,15,17H,3-5,12H2,1-2H3,(H,26,29)(H,30,31)/t15-,17-/m1/s1
InChIKeyYWAANJNCLUQGBY-NVXWUHKLSA-N
XLogP4.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-3-phenyl-5-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]anilino}pentanoic acid
CID 2812273
3-[3,5-Dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
CID 58071670
2-[3,5-Diethyl-1-[[4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071799
2-[3,5-Dimethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 68263399
methyl 5-({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}amino)-5-oxopentanoate
CID 16187810
5-[[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 25390044
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]acetamide
CID 40777682
2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
CID 26743426
2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 26743428
2-[1-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 40777675
5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 40777677
4-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
CID 40777679

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid (CID 26743424) is 5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-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-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
The InChIKey is YWAANJNCLUQGBY-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-13-21(15-6-9-17(12-15)26-19(29)4-3-5-20(30)31)14(2)28(27-13)18-10-7-16(8-11-18)22(23,24)25/h6-11,15,17H,3-5,12H2,1-2H3,(H,26,29)(H,30,31)/t15-,17-/m1/s1.
What are the key properties of 5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid?
5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid has a molecular weight of 435.45 g/mol, XLogP of 4.29, 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-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 26743424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).