3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid

C20H27N3O3 — CID 122109490

IUPAC3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid
SMILESCCC(C)CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1
InChIInChI=1S/C20H27N3O3/c1-5-13(2)12-21-20(26)16-6-8-17(9-7-16)23-15(4)18(14(3)22-23)10-11-19(24)25/h6-9,13H,5,10-12H2,1-4H3,(H,21,26)(H,24,25)
InChIKeyAXTZCDZSIQAZPN-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.28
Rot. Bonds8

About 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid

3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid (PubChem CID 122109490) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid
PubChem CID122109490
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid
SMILESCCC(C)CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1
InChIInChI=1S/C20H27N3O3/c1-5-13(2)12-21-20(26)16-6-8-17(9-7-16)23-15(4)18(14(3)22-23)10-11-19(24)25/h6-9,13H,5,10-12H2,1-4H3,(H,21,26)(H,24,25)
InChIKeyAXTZCDZSIQAZPN-UHFFFAOYSA-N
XLogP3.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120692040
3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124690843
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-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120549820
3-[3,5-dimethyl-1-[4-[[(1S)-1-[(3S)-oxolan-3-yl]ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124691473
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55610908
3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 86344671
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542554

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid (CID 122109490) is 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid is CCC(C)CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1.
What is the InChIKey of 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid?
The InChIKey is AXTZCDZSIQAZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-13(2)12-21-20(26)16-6-8-17(9-7-16)23-15(4)18(14(3)22-23)10-11-19(24)25/h6-9,13H,5,10-12H2,1-4H3,(H,21,26)(H,24,25).
What are the key properties of 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 122109490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).