cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide

C30H34ClN5O4 — CID 118336994

About cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide

cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide (PubChem CID 118336994) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide
• PubChem CID: 118336994
• Molecular Formula: C30H34ClN5O4
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.23
• IUPAC Name: cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide
• SMILES: CCn1c(C)c(NC(=O)[C@@H]2CCC[C@H](c3nnc(-c4cc(Cl)ccc4OC(C)C)o3)C2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H34ClN5O4/c1-5-35-19(4)26(30(38)36(35)23-12-7-6-8-13-23)32-27(37)20-10-9-11-21(16-20)28-33-34-29(40-28)24-17-22(31)14-15-25(24)39-18(2)3/h6-8,12-15,17-18,20-21H,5,9-11,16H2,1-4H3,(H,32,37)/t20-,21+/m1/s1
• InChIKey: LVUYKESNEVCLBV-RTWAWAEBSA-N
• XLogP: 6.37
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide?

The IUPAC name of cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide (CID 118336994) is cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide is CCn1c(C)c(NC(=O)[C@@H]2CCC[C@H](c3nnc(-c4cc(Cl)ccc4OC(C)C)o3)C2)c(=O)n1-c1ccccc1.

What is the InChIKey of cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide?

The InChIKey is LVUYKESNEVCLBV-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-5-35-19(4)26(30(38)36(35)23-12-7-6-8-13-23)32-27(37)20-10-9-11-21(16-20)28-33-34-29(40-28)24-17-22(31)14-15-25(24)39-18(2)3/h6-8,12-15,17-18,20-21H,5,9-11,16H2,1-4H3,(H,32,37)/t20-,21+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide?

cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide has a molecular weight of 564.09 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-ethyl-5-methyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118336994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).