4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide

C26H29N5O3 — CID 92820386

IUPAC4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCOc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)N[C@@H](C)C(C)C)cc2)cc1
InChIInChI=1S/C26H29N5O3/c1-15(2)17(4)27-25(32)20-7-11-21(12-8-20)31-24(19-9-13-22(33-6)14-10-19)16(3)23(30-31)26-29-28-18(5)34-26/h7-15,17H,1-6H3,(H,27,32)/t17-/m0/s1
InChIKeyJDBNKQJYQZOVMX-KRWDZBQOSA-N
MW459.55 g/mol
LogP4.99
Rot. Bonds7

About 4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide

4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 92820386) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID92820386
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCOc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)N[C@@H](C)C(C)C)cc2)cc1
InChIInChI=1S/C26H29N5O3/c1-15(2)17(4)27-25(32)20-7-11-21(12-8-20)31-24(19-9-13-22(33-6)14-10-19)16(3)23(30-31)26-29-28-18(5)34-26/h7-15,17H,1-6H3,(H,27,32)/t17-/m0/s1
InChIKeyJDBNKQJYQZOVMX-KRWDZBQOSA-N
XLogP4.99
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
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]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 92820386) is 4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide is COc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)N[C@@H](C)C(C)C)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]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is JDBNKQJYQZOVMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-15(2)17(4)27-25(32)20-7-11-21(12-8-20)31-24(19-9-13-22(33-6)14-10-19)16(3)23(30-31)26-29-28-18(5)34-26/h7-15,17H,1-6H3,(H,27,32)/t17-/m0/s1.
What are the key properties of 4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
4-[5-(4-methoxyphenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 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]-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 92820386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).