2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid

C18H23N3O3 — CID 19482442

IUPAC2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCCC(C)c1ccc(C(C)NC(=O)c2ccnn2CC(=O)O)cc1
InChIInChI=1S/C18H23N3O3/c1-4-12(2)14-5-7-15(8-6-14)13(3)20-18(24)16-9-10-19-21(16)11-17(22)23/h5-10,12-13H,4,11H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyCWOLNOKTMZANKI-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.97
Rot. Bonds7

About 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid

2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19482442) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19482442
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCCC(C)c1ccc(C(C)NC(=O)c2ccnn2CC(=O)O)cc1
InChIInChI=1S/C18H23N3O3/c1-4-12(2)14-5-7-15(8-6-14)13(3)20-18(24)16-9-10-19-21(16)11-17(22)23/h5-10,12-13H,4,11H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyCWOLNOKTMZANKI-UHFFFAOYSA-N
XLogP2.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482443
2-[5-(ethylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19482640
2-[5-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482446
3-[5-[1-(1-ethyl-5-methylpyrazol-4-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491787
2-(carboxymethyl)pyrazole-3-carboxylic acid
CID 19485803
3-[5-[1-(1-ethylpyrazol-3-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491892
N-[1-(4-butan-2-ylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 17249884
2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19485587
N-(1-phenylethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 110851024
N-[(1S)-1-(4-methylphenyl)propyl]-2-propylpyrazole-3-carboxamide
CID 35531288
N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 51851731
2-[2-[1-(2-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485649

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid (CID 19482442) is 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid is CCC(C)c1ccc(C(C)NC(=O)c2ccnn2CC(=O)O)cc1.
What is the InChIKey of 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is CWOLNOKTMZANKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-12(2)14-5-7-15(8-6-14)13(3)20-18(24)16-9-10-19-21(16)11-17(22)23/h5-10,12-13H,4,11H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid?
2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19482442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).