[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C21H16Cl2N4O3 — CID 2114980

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H16Cl2N4O3/c1-13-18(19(23)27(26-13)11-14-5-3-2-4-6-14)21(28)29-12-17-24-25-20(30-17)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3
InChIKeyDLSWGRFWMGCIBS-UHFFFAOYSA-N
MW443.29 g/mol
LogP4.95
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2114980) has the molecular formula C21H16Cl2N4O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID2114980
Molecular FormulaC21H16Cl2N4O3
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H16Cl2N4O3/c1-13-18(19(23)27(26-13)11-14-5-3-2-4-6-14)21(28)29-12-17-24-25-20(30-17)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3
InChIKeyDLSWGRFWMGCIBS-UHFFFAOYSA-N
XLogP4.95
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 2108242
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2092555
2-(4-Chlorophenyl)-5-[3-(4-chlorophenyl)-5-methyl-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
CID 72947286
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2083831
1-{3-[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}-2-methoxyethan-1-one
CID 53018974
[1-Oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3368676
[2-(4-Fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557430
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690931
[2-(2-Fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914175
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8268805
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8268806
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575824

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2114980) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is DLSWGRFWMGCIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3/c1-13-18(19(23)27(26-13)11-14-5-3-2-4-6-14)21(28)29-12-17-24-25-20(30-17)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 443.29 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2114980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).