[4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone

C27H29N5O3 — CID 46086288

IUPAC[4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)N3CCCCC3C)cc2)cc1
InChIInChI=1S/C27H29N5O3/c1-17-7-5-6-16-31(17)27(33)21-8-12-22(13-9-21)32-25(20-10-14-23(34-4)15-11-20)18(2)24(30-32)26-29-28-19(3)35-26/h8-15,17H,5-7,16H2,1-4H3
InChIKeyRPDMIFUBSHUHSK-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.23
Rot. Bonds5

About [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone

[4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 46086288) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID46086288
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name[4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)N3CCCCC3C)cc2)cc1
InChIInChI=1S/C27H29N5O3/c1-17-7-5-6-16-31(17)27(33)21-8-12-22(13-9-21)32-25(20-10-14-23(34-4)15-11-20)18(2)24(30-32)26-29-28-19(3)35-26/h8-15,17H,5-7,16H2,1-4H3
InChIKeyRPDMIFUBSHUHSK-UHFFFAOYSA-N
XLogP5.23
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone (CID 46086288) is [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone is COc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)N3CCCCC3C)cc2)cc1.
What is the InChIKey of [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is RPDMIFUBSHUHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-17-7-5-6-16-31(17)27(33)21-8-12-22(13-9-21)32-25(20-10-14-23(34-4)15-11-20)18(2)24(30-32)26-29-28-19(3)35-26/h8-15,17H,5-7,16H2,1-4H3.
What are the key properties of [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone?
[4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 471.56 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 46086288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).