[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

C21H18ClN5O3 — CID 46604862

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cnn1-c1ccccn1
InChIInChI=1S/C21H18ClN5O3/c1-13(2)19-16(11-24-27(19)17-5-3-4-10-23-17)21(28)29-12-18-25-26-20(30-18)14-6-8-15(22)9-7-14/h3-11,13H,12H2,1-2H3
InChIKeyPIHBYBAICVOYAO-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.45
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46604862) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID46604862
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cnn1-c1ccccn1
InChIInChI=1S/C21H18ClN5O3/c1-13(2)19-16(11-24-27(19)17-5-3-4-10-23-17)21(28)29-12-18-25-26-20(30-18)14-6-8-15(22)9-7-14/h3-11,13H,12H2,1-2H3
InChIKeyPIHBYBAICVOYAO-UHFFFAOYSA-N
XLogP4.45
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55649274
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604992
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 43070041
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 30221026
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 2109285
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604939
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-diphenylpropanoate
CID 16528018
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510820
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7194175

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46604862) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is CC(C)c1c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cnn1-c1ccccn1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is PIHBYBAICVOYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-13(2)19-16(11-24-27(19)17-5-3-4-10-23-17)21(28)29-12-18-25-26-20(30-18)14-6-8-15(22)9-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 423.86 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46604862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).