2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid

C18H18N4O3 — CID 19485587

IUPAC2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
SMILESCC(NC(=O)Cn1nccc1C(=O)O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H18N4O3/c1-13(14-4-6-15(7-5-14)21-10-2-3-11-21)20-17(23)12-22-16(18(24)25)8-9-19-22/h2-11,13H,12H2,1H3,(H,20,23)(H,24,25)
InChIKeyHPKRMWDLIRFHOD-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.25
Rot. Bonds6

About 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid

2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 19485587) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
PubChem CID19485587
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
SMILESCC(NC(=O)Cn1nccc1C(=O)O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H18N4O3/c1-13(14-4-6-15(7-5-14)21-10-2-3-11-21)20-17(23)12-22-16(18(24)25)8-9-19-22/h2-11,13H,12H2,1H3,(H,20,23)(H,24,25)
InChIKeyHPKRMWDLIRFHOD-UHFFFAOYSA-N
XLogP2.25
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 45153639
1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19502242
2-[2-[1-(2-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485649
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19521089
2-[2-[4-(furan-2-yl)butan-2-ylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485713
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19482204
2-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780045
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19497436
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 40718358
2-[5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482443
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19524369
1-methyl-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 19474638

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid (CID 19485587) is 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid is CC(NC(=O)Cn1nccc1C(=O)O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is HPKRMWDLIRFHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-13(14-4-6-15(7-5-14)21-10-2-3-11-21)20-17(23)12-22-16(18(24)25)8-9-19-22/h2-11,13H,12H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid?
2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).