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

C20H25N3O3 — CID 120692040

IUPAC3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(C(=O)NCCC3CC3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C20H25N3O3/c1-13-18(9-10-19(24)25)14(2)23(22-13)17-7-5-16(6-8-17)20(26)21-12-11-15-3-4-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyHFFSQKXADFDGRX-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.04
Rot. Bonds8

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

3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 120692040) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID120692040
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(C(=O)NCCC3CC3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C20H25N3O3/c1-13-18(9-10-19(24)25)14(2)23(22-13)17-7-5-16(6-8-17)20(26)21-12-11-15-3-4-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyHFFSQKXADFDGRX-UHFFFAOYSA-N
XLogP3.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.04
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-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124690843
3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid
CID 122109490
3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120549820
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[3,5-dimethyl-1-[4-[[(1S)-1-[(3S)-oxolan-3-yl]ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124691473
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-[(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-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119187065
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 120692040) is 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(C(=O)NCCC3CC3)cc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is HFFSQKXADFDGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-18(9-10-19(24)25)14(2)23(22-13)17-7-5-16(6-8-17)20(26)21-12-11-15-3-4-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-cyclopropylethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 120692040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).