1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C17H22N4O3 — CID 19504874

IUPAC1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1ccc(NC(=O)C(C)n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C17H22N4O3/c1-4-20(5-2)15-8-6-14(7-9-15)19-16(22)12(3)21-11-13(10-18-21)17(23)24/h6-12H,4-5H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyKDBGDVHFPJXCOA-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.63
Rot. Bonds7

About 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19504874) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19504874
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1ccc(NC(=O)C(C)n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C17H22N4O3/c1-4-20(5-2)15-8-6-14(7-9-15)19-16(22)12(3)21-11-13(10-18-21)17(23)24/h6-12H,4-5H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyKDBGDVHFPJXCOA-UHFFFAOYSA-N
XLogP2.63
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504919
1-[1-(4-aminoanilino)-1-oxopropan-2-yl]pyrazole-4-carboxamide
CID 64780083
2-(4-bromopyrazol-1-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 45153789
3-(4-chloropyrazol-1-yl)-N-[4-(diethylamino)phenyl]-2-methylpropanamide
CID 19570296
1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622412
1-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622504
N-[4-(diethylamino)phenyl]-1-methylpyrazole-4-carboxamide
CID 19474486
(2R)-N-(4-methylphenyl)-2-(4-phenylpyrazol-1-yl)propanamide
CID 124938415
3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471097
2-(4-aminopyrazol-1-yl)-N-phenylpropanamide
CID 43116751
1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid
CID 19504978
1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505037

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19504874) is 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CCN(CC)c1ccc(NC(=O)C(C)n2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is KDBGDVHFPJXCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-20(5-2)15-8-6-14(7-9-15)19-16(22)12(3)21-11-13(10-18-21)17(23)24/h6-12H,4-5H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19504874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).