3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H22N4O3 — CID 19471097

IUPAC3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cnn(CCC(=O)O)c2)cc1
InChIInChI=1S/C17H22N4O3/c1-3-20(4-2)15-7-5-14(6-8-15)19-17(24)13-11-18-21(12-13)10-9-16(22)23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyKZRABPKKRUJYOF-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.46
Rot. Bonds8

About 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471097) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471097
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cnn(CCC(=O)O)c2)cc1
InChIInChI=1S/C17H22N4O3/c1-3-20(4-2)15-7-5-14(6-8-15)19-17(24)13-11-18-21(12-13)10-9-16(22)23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyKZRABPKKRUJYOF-UHFFFAOYSA-N
XLogP2.46
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.46
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

N-[4-(diethylamino)phenyl]-1-methylpyrazole-4-carboxamide
CID 19474486
3-[4-[(4-propan-2-ylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471152
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
3-(4-bromopyrazol-1-yl)-N-[4-(diethylamino)phenyl]propanamide
CID 19561643
3-[4-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471272
3-[4-[[1-(methoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471366
3-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471099
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227
3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471305
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
3-[4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19622268
1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504874

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471097) is 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is CCN(CC)c1ccc(NC(=O)c2cnn(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is KZRABPKKRUJYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-20(4-2)15-7-5-14(6-8-15)19-17(24)13-11-18-21(12-13)10-9-16(22)23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 330.39 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).