4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide

C25H21Cl2N3O — CID 70408761

IUPAC4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)N1CC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C25H21Cl2N3O/c26-20-9-4-17(5-10-20)23-15-30(29-24(23)18-6-11-21(27)12-7-18)25(31)28-22-13-8-16-2-1-3-19(16)14-22/h4-14,29H,1-3,15H2,(H,28,31)
InChIKeyZGQZEJRUCFNLAD-UHFFFAOYSA-N
MW450.37 g/mol
LogP6.40
Rot. Bonds3

About 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide

4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408761) has the molecular formula C25H21Cl2N3O and a molecular weight of 450.37 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide
PubChem CID70408761
Molecular FormulaC25H21Cl2N3O
Molecular Weight450.37 g/mol
Exact Mass449.11
IUPAC Name4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)N1CC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C25H21Cl2N3O/c26-20-9-4-17(5-10-20)23-15-30(29-24(23)18-6-11-21(27)12-7-18)25(31)28-22-13-8-16-2-1-3-19(16)14-22/h4-14,29H,1-3,15H2,(H,28,31)
InChIKeyZGQZEJRUCFNLAD-UHFFFAOYSA-N
XLogP6.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide (CID 70408761) is 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)CCC2)N1CC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is ZGQZEJRUCFNLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O/c26-20-9-4-17(5-10-20)23-15-30(29-24(23)18-6-11-21(27)12-7-18)25(31)28-22-13-8-16-2-1-3-19(16)14-22/h4-14,29H,1-3,15H2,(H,28,31).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide?
4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 450.37 g/mol, XLogP of 6.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).