(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

C24H24N4O5 — CID 46528684

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCc2nc(C(C)C)no2)cc1OC
InChIInChI=1S/C24H24N4O5/c1-15(2)23-25-21(33-27-23)14-32-24(29)22-18(13-28(26-22)17-8-6-5-7-9-17)16-10-11-19(30-3)20(12-16)31-4/h5-13,15H,14H2,1-4H3
InChIKeyPHMYUWIDJVLSES-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.42
Rot. Bonds8

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 46528684) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID46528684
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCc2nc(C(C)C)no2)cc1OC
InChIInChI=1S/C24H24N4O5/c1-15(2)23-25-21(33-27-23)14-32-24(29)22-18(13-28(26-22)17-8-6-5-7-9-17)16-10-11-19(30-3)20(12-16)31-4/h5-13,15H,14H2,1-4H3
InChIKeyPHMYUWIDJVLSES-UHFFFAOYSA-N
XLogP4.42
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
(1-cyclopropyltetrazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 55553500
4-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 16594232
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 46695631
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 55540151
4-(3,4-dimethoxyphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 55495112
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 46519216
4-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-phenylpyrazole-3-carboxamide
CID 24595323
N-butyl-4-(3,4-dimethoxyphenyl)-N-methyl-1-phenylpyrazole-3-carboxamide
CID 18149038
4-(3,4-dimethoxyphenyl)-N-[1-(2-fluorophenyl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 24594799
4-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylbutyl)-1-phenylpyrazole-3-carboxamide
CID 55847917
4-(3,4-dimethoxyphenyl)-1-phenyl-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 24622479

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (CID 46528684) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCc2nc(C(C)C)no2)cc1OC.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is PHMYUWIDJVLSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-15(2)23-25-21(33-27-23)14-32-24(29)22-18(13-28(26-22)17-8-6-5-7-9-17)16-10-11-19(30-3)20(12-16)31-4/h5-13,15H,14H2,1-4H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 46528684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).