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

C22H29N3O4 — CID 119187065

IUPAC3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCCOCC1CCN(C(=O)c2ccc(-n3nc(C)c(CCC(=O)O)c3C)cc2)C1
InChIInChI=1S/C22H29N3O4/c1-4-29-14-17-11-12-24(13-17)22(28)18-5-7-19(8-6-18)25-16(3)20(15(2)23-25)9-10-21(26)27/h5-8,17H,4,9-14H2,1-3H3,(H,26,27)
InChIKeyXIFNPAAFFFWFKA-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.00
Rot. Bonds8

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

3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 119187065) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID119187065
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCCOCC1CCN(C(=O)c2ccc(-n3nc(C)c(CCC(=O)O)c3C)cc2)C1
InChIInChI=1S/C22H29N3O4/c1-4-29-14-17-11-12-24(13-17)22(28)18-5-7-19(8-6-18)25-16(3)20(15(2)23-25)9-10-21(26)27/h5-8,17H,4,9-14H2,1-3H3,(H,26,27)
InChIKeyXIFNPAAFFFWFKA-UHFFFAOYSA-N
XLogP3.00
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119185561
3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120692040
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124611970
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383468
3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124690843
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120549820
methyl 3-[1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 44762562

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 119187065) is 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is CCOCC1CCN(C(=O)c2ccc(-n3nc(C)c(CCC(=O)O)c3C)cc2)C1.
What is the InChIKey of 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is XIFNPAAFFFWFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-29-14-17-11-12-24(13-17)22(28)18-5-7-19(8-6-18)25-16(3)20(15(2)23-25)9-10-21(26)27/h5-8,17H,4,9-14H2,1-3H3,(H,26,27).
What are the key properties of 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 119187065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).