3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

C21H27N3O3 — CID 119185561

IUPAC3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(C(=O)N3CCCC3(C)C)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C21H27N3O3/c1-14-18(10-11-19(25)26)15(2)24(22-14)17-8-6-16(7-9-17)20(27)23-13-5-12-21(23,3)4/h6-9H,5,10-13H2,1-4H3,(H,25,26)
InChIKeyXYHTWJXDJCNFKL-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.52
Rot. Bonds5

About 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 119185561) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID119185561
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(C(=O)N3CCCC3(C)C)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C21H27N3O3/c1-14-18(10-11-19(25)26)15(2)24(22-14)17-8-6-16(7-9-17)20(27)23-13-5-12-21(23,3)4/h6-9H,5,10-13H2,1-4H3,(H,25,26)
InChIKeyXYHTWJXDJCNFKL-UHFFFAOYSA-N
XLogP3.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 166258848
3-[1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119182475
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124690843
methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 44762562
3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119187065
methyl 3-[1-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 44762522
methyl 3-[1-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 6734205
3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120692040

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 119185561) is 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(C(=O)N3CCCC3(C)C)cc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is XYHTWJXDJCNFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-18(10-11-19(25)26)15(2)24(22-14)17-8-6-16(7-9-17)20(27)23-13-5-12-21(23,3)4/h6-9H,5,10-13H2,1-4H3,(H,25,26).
What are the key properties of 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 369.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 119185561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).