N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide

C22H23Cl2N3O2 — CID 19295429

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide
SMILESCc1nn(CCCNC(=O)c2cccc(COc3ccc(Cl)cc3)c2)c(C)c1Cl
InChIInChI=1S/C22H23Cl2N3O2/c1-15-21(24)16(2)27(26-15)12-4-11-25-22(28)18-6-3-5-17(13-18)14-29-20-9-7-19(23)8-10-20/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,25,28)
InChIKeyGJRQQSOGFSMUBV-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.21
Rot. Bonds8

About N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide (PubChem CID 19295429) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide
PubChem CID19295429
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide
SMILESCc1nn(CCCNC(=O)c2cccc(COc3ccc(Cl)cc3)c2)c(C)c1Cl
InChIInChI=1S/C22H23Cl2N3O2/c1-15-21(24)16(2)27(26-15)12-4-11-25-22(28)18-6-3-5-17(13-18)14-29-20-9-7-19(23)8-10-20/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,25,28)
InChIKeyGJRQQSOGFSMUBV-UHFFFAOYSA-N
XLogP5.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19295448
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19295482
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19295534
3-[(4-chlorophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327758
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19295521
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 19295430
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
CID 19330134
3-[(3-chlorophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327741
3-[(4-chlorophenoxy)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]benzamide
CID 19292732
3-[(4-ethylphenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327775
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19295468
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19295428

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide (CID 19295429) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide is Cc1nn(CCCNC(=O)c2cccc(COc3ccc(Cl)cc3)c2)c(C)c1Cl.
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide?
The InChIKey is GJRQQSOGFSMUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-15-21(24)16(2)27(26-15)12-4-11-25-22(28)18-6-3-5-17(13-18)14-29-20-9-7-19(23)8-10-20/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,25,28).
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide has a molecular weight of 432.35 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19295429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).