N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide

C23H17Cl2N5O2 — CID 177381788

IUPACN-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide
SMILESO=C(Nc1ccc2nc[nH]c2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C23H17Cl2N5O2/c24-14-3-1-5-17(9-14)29-12-19(23(32)30(29)18-6-2-4-15(25)10-18)22(31)28-16-7-8-20-21(11-16)27-13-26-20/h1-11,13,19H,12H2,(H,26,27)(H,28,31)
InChIKeyVWUWQFHAXNBOOL-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.89
Rot. Bonds4

About N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide

N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide (PubChem CID 177381788) has the molecular formula C23H17Cl2N5O2 and a molecular weight of 466.33 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide
PubChem CID177381788
Molecular FormulaC23H17Cl2N5O2
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC NameN-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide
SMILESO=C(Nc1ccc2nc[nH]c2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C23H17Cl2N5O2/c24-14-3-1-5-17(9-14)29-12-19(23(32)30(29)18-6-2-4-15(25)10-18)22(31)28-16-7-8-20-21(11-16)27-13-26-20/h1-11,13,19H,12H2,(H,26,27)(H,28,31)
InChIKeyVWUWQFHAXNBOOL-UHFFFAOYSA-N
XLogP4.89
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide?
The IUPAC name of N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide (CID 177381788) is N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide is O=C(Nc1ccc2nc[nH]c2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide?
The InChIKey is VWUWQFHAXNBOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O2/c24-14-3-1-5-17(9-14)29-12-19(23(32)30(29)18-6-2-4-15(25)10-18)22(31)28-16-7-8-20-21(11-16)27-13-26-20/h1-11,13,19H,12H2,(H,26,27)(H,28,31).
What are the key properties of N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide?
N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide has a molecular weight of 466.33 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-1,2-bis(3-chlorophenyl)-3-oxopyrazolidine-4-carboxamide is sourced from PubChem (CID 177381788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).