(3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate

C24H25Cl2N5O4 — CID 46926913

About (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate

(3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate (PubChem CID 46926913) has the molecular formula C24H25Cl2N5O4 and a molecular weight of 518.40 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 46926913
• Molecular Formula: C24H25Cl2N5O4
• Molecular Weight: 518.40 g/mol
• Exact Mass: 517.13
• IUPAC Name: (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate
• SMILES: O=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(CCN2CCC(c3ccc4[nH]c(=O)oc4c3)=N2)CC1
• InChI: InChI=1S/C24H25Cl2N5O4/c25-18-11-16(12-19(26)14-18)15-34-24(33)30-8-5-29(6-9-30)7-10-31-4-3-20(28-31)17-1-2-21-22(13-17)35-23(32)27-21/h1-2,11-14H,3-10,15H2,(H,27,32)
• InChIKey: QKLDYKKZIBLIFM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate (CID 46926913) is (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(CCN2CCC(c3ccc4[nH]c(=O)oc4c3)=N2)CC1.

What is the InChIKey of (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is QKLDYKKZIBLIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O4/c25-18-11-16(12-19(26)14-18)15-34-24(33)30-8-5-29(6-9-30)7-10-31-4-3-20(28-31)17-1-2-21-22(13-17)35-23(32)27-21/h1-2,11-14H,3-10,15H2,(H,27,32).

What are the key properties of (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate?

(3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 518.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 46926913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).