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

C22H19ClN4O2 — CID 3241026

IUPAC3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1
InChIInChI=1S/C22H19ClN4O2/c1-14-7-9-16(10-8-14)13-27-12-11-19(25-27)24-22(28)20-15(2)29-26-21(20)17-5-3-4-6-18(17)23/h3-12H,13H2,1-2H3,(H,24,25,28)
InChIKeyQRRASSCLFCZNNO-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.11
Rot. Bonds5

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

3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide (PubChem CID 3241026) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide
PubChem CID3241026
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1
InChIInChI=1S/C22H19ClN4O2/c1-14-7-9-16(10-8-14)13-27-12-11-19(25-27)24-22(28)20-15(2)29-26-21(20)17-5-3-4-6-18(17)23/h3-12H,13H2,1-2H3,(H,24,25,28)
InChIKeyQRRASSCLFCZNNO-UHFFFAOYSA-N
XLogP5.11
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-methyl-4-(1H-pyrazol-1-ylcarbonyl)isoxazole
CID 674657
N4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 2818764
3-(2-chlorophenyl)-5-methyl-N-(4-methylpyridin-2-yl)-1,2-oxazole-4-carboxamide
CID 798822
3-(2,6-dichlorophenyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-4-isoxazolecarboxamide
CID 1225522
N-(1-benzylpyrazol-4-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4451622
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4-isoxazolecarboxamide
CID 1245960
N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-5-phenyl-3-isoxazolecarboxamide
CID 1253408
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-methylbenzyl)-1H-pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3242754
5-(4-fluorophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 3244953
[5-(3-chlorophenyl)isoxazol-3-yl]-N-{1-[(4-chlorophenyl)methyl]-5-methylpyrazo l-3-yl}carboxamide
CID 15988643
[5-(3,4-dichlorophenyl)isoxazol-3-yl]-N-{1-[(4-methylphenyl)methyl]pyrazol-3-y l}carboxamide
CID 15988705

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide (CID 3241026) is 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide is Cc1ccc(Cn2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide?
The InChIKey is QRRASSCLFCZNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-14-7-9-16(10-8-14)13-27-12-11-19(25-27)24-22(28)20-15(2)29-26-21(20)17-5-3-4-6-18(17)23/h3-12H,13H2,1-2H3,(H,24,25,28).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3241026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).