N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide

C22H21Cl2N3O — CID 18415821

IUPACN-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide
SMILESO=C(NCC(Cl)CCCCl)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C22H21Cl2N3O/c23-11-3-5-17(24)13-25-22(28)15-9-7-14(8-10-15)20-19-12-16-4-1-2-6-18(16)21(19)27-26-20/h1-2,4,6-10,17H,3,5,11-13H2,(H,25,28)(H,26,27)
InChIKeyNTBRWLPNIVSOQF-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.00
Rot. Bonds7

About N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide

N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide (PubChem CID 18415821) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide.

Molecular Properties

Compound NameN-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide
PubChem CID18415821
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC NameN-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide
SMILESO=C(NCC(Cl)CCCCl)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C22H21Cl2N3O/c23-11-3-5-17(24)13-25-22(28)15-9-7-14(8-10-15)20-19-12-16-4-1-2-6-18(16)21(19)27-26-20/h1-2,4,6-10,17H,3,5,11-13H2,(H,25,28)(H,26,27)
InChIKeyNTBRWLPNIVSOQF-UHFFFAOYSA-N
XLogP5.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide?
The IUPAC name of N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide (CID 18415821) is N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide.
What is the SMILES notation for N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide?
The canonical SMILES for N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide is O=C(NCC(Cl)CCCCl)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1.
What is the InChIKey of N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide?
The InChIKey is NTBRWLPNIVSOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c23-11-3-5-17(24)13-25-22(28)15-9-7-14(8-10-15)20-19-12-16-4-1-2-6-18(16)21(19)27-26-20/h1-2,4,6-10,17H,3,5,11-13H2,(H,25,28)(H,26,27).
What are the key properties of N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide?
N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide has a molecular weight of 414.34 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide is sourced from PubChem (CID 18415821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).