5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide

C21H16Cl2N4O2 — CID 15988890

IUPAC5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2N4O2/c1-13-10-20(25-27(13)12-14-2-6-16(22)7-3-14)24-21(28)18-11-19(29-26-18)15-4-8-17(23)9-5-15/h2-11H,12H2,1H3,(H,24,25,28)
InChIKeyKOQGHTFKNOOEDY-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.45
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide

5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 15988890) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID15988890
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2N4O2/c1-13-10-20(25-27(13)12-14-2-6-16(22)7-3-14)24-21(28)18-11-19(29-26-18)15-4-8-17(23)9-5-15/h2-11H,12H2,1H3,(H,24,25,28)
InChIKeyKOQGHTFKNOOEDY-UHFFFAOYSA-N
XLogP5.45
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-4-carboxamide
CID 3241026
N4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 2818764
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-5-methylisoxazole-3-carboxamide
CID 3237514
N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-5-phenyl-3-isoxazolecarboxamide
CID 1253408
5-(3-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-3-carboxamide
CID 3236895
5-(4-bromophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 3237061
N-[1-[(4-chlorophenyl)methyl]-5-methyl-3-pyrazolyl]-5-(3,4-dimethoxyphenyl)-3-isoxazolecarboxamide
CID 3237184
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 3237644
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3239873
N-[1-[(4-chlorophenyl)methyl]-5-methyl-3-pyrazolyl]-5-(2,5-dimethoxyphenyl)-3-isoxazolecarboxamide
CID 3240323
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3241373
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-5-(3-methoxyphenyl)isoxazole-3-carboxamide
CID 3241972

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide (CID 15988890) is 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide is Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is KOQGHTFKNOOEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c1-13-10-20(25-27(13)12-14-2-6-16(22)7-3-14)24-21(28)18-11-19(29-26-18)15-4-8-17(23)9-5-15/h2-11H,12H2,1H3,(H,24,25,28).
What are the key properties of 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide?
5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 427.29 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).