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

C18H18N4O3 — CID 19502242

IUPAC1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
SMILESCC(NC(=O)Cn1ccc(C(=O)O)n1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H18N4O3/c1-13(14-4-6-15(7-5-14)21-9-2-3-10-21)19-17(23)12-22-11-8-16(20-22)18(24)25/h2-11,13H,12H2,1H3,(H,19,23)(H,24,25)
InChIKeyHNWDLLAALWVXEU-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.25
Rot. Bonds6

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

1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 19502242) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
PubChem CID19502242
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
SMILESCC(NC(=O)Cn1ccc(C(=O)O)n1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H18N4O3/c1-13(14-4-6-15(7-5-14)21-9-2-3-10-21)19-17(23)12-22-11-8-16(20-22)18(24)25/h2-11,13H,12H2,1H3,(H,19,23)(H,24,25)
InChIKeyHNWDLLAALWVXEU-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

1-[2-oxo-2-[1-(4-propylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19502144
1-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624233
1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19624153
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-(4-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19521089
N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 45153639
2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19485587
1-[2-oxo-2-[[(1S)-1-phenylpropyl]amino]ethyl]pyrazole-3-carboxylic acid
CID 29089973
2-(3-aminopyrazol-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 107863852
1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470667
1-[2-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624217
1-[2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 28848692
4-chloro-1-ethyl-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19263417

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid (CID 19502242) is 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid is CC(NC(=O)Cn1ccc(C(=O)O)n1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is HNWDLLAALWVXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-13(14-4-6-15(7-5-14)21-9-2-3-10-21)19-17(23)12-22-11-8-16(20-22)18(24)25/h2-11,13H,12H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid?
1-[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 1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).