1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide

C20H22ClN4O2+ — CID 69208308

IUPAC1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide
SMILESCc1onc(-c2ccc(Cl)cc2)c1[N+]1(C(=O)NC2CCCCC2)C=CC=N1
InChIInChI=1S/C20H21ClN4O2/c1-14-19(18(24-27-14)15-8-10-16(21)11-9-15)25(13-5-12-22-25)20(26)23-17-6-3-2-4-7-17/h5,8-13,17H,2-4,6-7H2,1H3/p+1
InChIKeyRFGLHBJNKUJNFM-UHFFFAOYSA-O
MW385.88 g/mol
LogP5.17
Rot. Bonds3

About 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide

1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide (PubChem CID 69208308) has the molecular formula C20H22ClN4O2+ and a molecular weight of 385.88 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide
PubChem CID69208308
Molecular FormulaC20H22ClN4O2+
Molecular Weight385.88 g/mol
Exact Mass385.14
IUPAC Name1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide
SMILESCc1onc(-c2ccc(Cl)cc2)c1[N+]1(C(=O)NC2CCCCC2)C=CC=N1
InChIInChI=1S/C20H21ClN4O2/c1-14-19(18(24-27-14)15-8-10-16(21)11-9-15)25(13-5-12-22-25)20(26)23-17-6-3-2-4-7-17/h5,8-13,17H,2-4,6-7H2,1H3/p+1
InChIKeyRFGLHBJNKUJNFM-UHFFFAOYSA-O
XLogP5.17
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.88
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazole-1-carboxamide
CID 11963286
3-(4-chlorophenyl)-N-cyclohexyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 163091019
3-(4-chlorophenyl)-N-cyclopentyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 162800200
5-(4-chlorophenyl)-N-cyclohexyl-1,2-oxazole-3-carboxamide
CID 17252724
1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-3-cyclohexylurea
CID 112503079
3-(4-chlorophenyl)-N-cyclohexyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 108780445
3-(4-chlorophenyl)-N-[2-[cyclopentyl(methyl)amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46975659
4,5-bis(4-chlorophenyl)-N-cyclohexyl-1-methylimidazole-2-carboxamide
CID 10202808
6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 42630774
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclooctylbutanamide
CID 39896911
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cycloheptylpiperidine-4-carboxamide
CID 38157346
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide (CID 69208308) is 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide is Cc1onc(-c2ccc(Cl)cc2)c1[N+]1(C(=O)NC2CCCCC2)C=CC=N1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide?
The InChIKey is RFGLHBJNKUJNFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN4O2/c1-14-19(18(24-27-14)15-8-10-16(21)11-9-15)25(13-5-12-22-25)20(26)23-17-6-3-2-4-7-17/h5,8-13,17H,2-4,6-7H2,1H3/p+1.
What are the key properties of 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide?
1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide has a molecular weight of 385.88 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-cyclohexylpyrazol-1-ium-1-carboxamide is sourced from PubChem (CID 69208308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).