N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide

C22H16Cl2N4O3 — CID 134087495

IUPACN,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16Cl2N4O3/c23-16-5-1-14(2-6-16)20-13-21(15-3-11-19(12-4-15)28(30)31)27(26-20)22(29)25-18-9-7-17(24)8-10-18/h1-12,21H,13H2,(H,25,29)
InChIKeyZTRAZZJINYLMCP-UHFFFAOYSA-N
MW455.30 g/mol
LogP6.28
Rot. Bonds4

About N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide

N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134087495) has the molecular formula C22H16Cl2N4O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID134087495
Molecular FormulaC22H16Cl2N4O3
Molecular Weight455.30 g/mol
Exact Mass454.06
IUPAC NameN,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16Cl2N4O3/c23-16-5-1-14(2-6-16)20-13-21(15-3-11-19(12-4-15)28(30)31)27(26-20)22(29)25-18-9-7-17(24)8-10-18/h1-12,21H,13H2,(H,25,29)
InChIKeyZTRAZZJINYLMCP-UHFFFAOYSA-N
XLogP6.28
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 134087495) is N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ZTRAZZJINYLMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3/c23-16-5-1-14(2-6-16)20-13-21(15-3-11-19(12-4-15)28(30)31)27(26-20)22(29)25-18-9-7-17(24)8-10-18/h1-12,21H,13H2,(H,25,29).
What are the key properties of N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide?
N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 455.30 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134087495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).