(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

C21H16ClN3O3 — CID 16612344

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C21H16ClN3O3/c1-13-19(23-20(28-13)15-5-3-2-4-6-15)12-27-21(26)18-11-17(24-25-18)14-7-9-16(22)10-8-14/h2-11H,12H2,1H3,(H,24,25)
InChIKeyFABCQTOHRJMCST-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.05
Rot. Bonds5

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 16612344) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID16612344
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C21H16ClN3O3/c1-13-19(23-20(28-13)15-5-3-2-4-6-15)12-27-21(26)18-11-17(24-25-18)14-7-9-16(22)10-8-14/h2-11H,12H2,1H3,(H,24,25)
InChIKeyFABCQTOHRJMCST-UHFFFAOYSA-N
XLogP5.05
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
CID 16588714
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 16588695
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1H-indazole-3-carboxylate
CID 16588831
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16588456
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-methylthiophene-2-carboxylate
CID 16611239
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 16589163
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(3-methyl-1,2-oxazol-5-yl)methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 9477490
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24619119

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate (CID 16612344) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate is Cc1oc(-c2ccccc2)nc1COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is FABCQTOHRJMCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-13-19(23-20(28-13)15-5-3-2-4-6-15)12-27-21(26)18-11-17(24-25-18)14-7-9-16(22)10-8-14/h2-11H,12H2,1H3,(H,24,25).
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 16612344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).