(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C17H16ClN3O3 — CID 24619119

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C17H16ClN3O3/c1-10-14(15(18)21(3)20-10)17(22)23-9-13-11(2)24-16(19-13)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKeyXUKGGGWTKKEMLA-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.70
Rot. Bonds4

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 24619119) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID24619119
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C17H16ClN3O3/c1-10-14(15(18)21(3)20-10)17(22)23-9-13-11(2)24-16(19-13)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKeyXUKGGGWTKKEMLA-UHFFFAOYSA-N
XLogP3.70
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24619120
(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 3-methyl-4-oxophthalazine-1-carboxylate
CID 16588390
(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 2-methylbenzoate
CID 16588766
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methyl-1H-indole-3-carboxylate
CID 99813436
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(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 5-methylthiophene-2-carboxylate
CID 16611239
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55644091

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 24619119) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OCc1nc(-c2ccccc2)oc1C.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is XUKGGGWTKKEMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-10-14(15(18)21(3)20-10)17(22)23-9-13-11(2)24-16(19-13)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 24619119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).