5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid

C17H17ClN4O3 — CID 163310431

IUPAC5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid
SMILESCn1cc(CCCNc2noc(-c3ccc(Cl)cc3)c2C(=O)O)cn1
InChIInChI=1S/C17H17ClN4O3/c1-22-10-11(9-20-22)3-2-8-19-16-14(17(23)24)15(25-21-16)12-4-6-13(18)7-5-12/h4-7,9-10H,2-3,8H2,1H3,(H,19,21)(H,23,24)
InChIKeyOFXDBTZBPSDVDA-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.47
Rot. Bonds7

About 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid

5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid (PubChem CID 163310431) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid
PubChem CID163310431
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid
SMILESCn1cc(CCCNc2noc(-c3ccc(Cl)cc3)c2C(=O)O)cn1
InChIInChI=1S/C17H17ClN4O3/c1-22-10-11(9-20-22)3-2-8-19-16-14(17(23)24)15(25-21-16)12-4-6-13(18)7-5-12/h4-7,9-10H,2-3,8H2,1H3,(H,19,21)(H,23,24)
InChIKeyOFXDBTZBPSDVDA-UHFFFAOYSA-N
XLogP3.47
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 163314238
5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 135096426
2-(4-chlorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]acetamide
CID 122131776
5-(4-chlorophenyl)-3-(2-methoxybutylamino)-1,2-oxazole-4-carboxylic acid
CID 163308093
5-(4-chlorophenyl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163315392
6-[3-(1-methylpyrazol-4-yl)propylamino]pyridine-2-carboxylic acid
CID 122047981
[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone
CID 135101386
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
5-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutan-2-ylamino)-1,2-oxazole-4-carboxylic acid
CID 163305096
5-phenyl-3-(2-piperazin-1-ylethylamino)-1,2-oxazole-4-carboxylic acid
CID 163317260
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 135095975

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid (CID 163310431) is 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid is Cn1cc(CCCNc2noc(-c3ccc(Cl)cc3)c2C(=O)O)cn1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is OFXDBTZBPSDVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-22-10-11(9-20-22)3-2-8-19-16-14(17(23)24)15(25-21-16)12-4-6-13(18)7-5-12/h4-7,9-10H,2-3,8H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid?
5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 360.80 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163310431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).