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

C21H17ClN4O3 — CID 2092555

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H17ClN4O3/c1-14-18(19(22)26(25-14)12-15-8-4-2-5-9-15)21(27)28-13-17-23-24-20(29-17)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyJVEVCVQDSSBIEU-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.30
Rot. Bonds6

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2092555) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID2092555
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H17ClN4O3/c1-14-18(19(22)26(25-14)12-15-8-4-2-5-9-15)21(27)28-13-17-23-24-20(29-17)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyJVEVCVQDSSBIEU-UHFFFAOYSA-N
XLogP4.30
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2092555) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is JVEVCVQDSSBIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-14-18(19(22)26(25-14)12-15-8-4-2-5-9-15)21(27)28-13-17-23-24-20(29-17)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 408.85 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2092555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).