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

C20H21Cl2N3O — CID 3042083

IUPACN-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCCCCNC(=O)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C20H21Cl2N3O/c1-2-3-12-23-20(26)25-13-18(14-4-8-16(21)9-5-14)19(24-25)15-6-10-17(22)11-7-15/h4-11,18H,2-3,12-13H2,1H3,(H,23,26)
InChIKeyAJTNROOTTJXUPP-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.31
Rot. Bonds5

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

N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 3042083) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID3042083
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC NameN-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCCCCNC(=O)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C20H21Cl2N3O/c1-2-3-12-23-20(26)25-13-18(14-4-8-16(21)9-5-14)19(24-25)15-6-10-17(22)11-7-15/h4-11,18H,2-3,12-13H2,1H3,(H,23,26)
InChIKeyAJTNROOTTJXUPP-UHFFFAOYSA-N
XLogP5.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 3042083) is N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide is CCCCNC(=O)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is AJTNROOTTJXUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c1-2-3-12-23-20(26)25-13-18(14-4-8-16(21)9-5-14)19(24-25)15-6-10-17(22)11-7-15/h4-11,18H,2-3,12-13H2,1H3,(H,23,26).
What are the key properties of N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 390.31 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 3042083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).