3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide

C22H23ClN4O4 — CID 19282099

IUPAC3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1ccc(Cl)c(OCc2cccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)c2)c1
InChIInChI=1S/C22H23ClN4O4/c1-14-7-8-19(23)20(11-14)31-13-17-5-4-6-18(12-17)22(28)24-9-10-26-16(3)21(27(29)30)15(2)25-26/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28)
InChIKeyPOQISNVFVYZGCB-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.38
Rot. Bonds8

About 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide

3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 19282099) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID19282099
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1ccc(Cl)c(OCc2cccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)c2)c1
InChIInChI=1S/C22H23ClN4O4/c1-14-7-8-19(23)20(11-14)31-13-17-5-4-6-18(12-17)22(28)24-9-10-26-16(3)21(27(29)30)15(2)25-26/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28)
InChIKeyPOQISNVFVYZGCB-UHFFFAOYSA-N
XLogP4.38
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19295534
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19282019
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 19282633
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19295482
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19337742
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19281979
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
CID 19294562
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide
CID 19295429
1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282657
3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290270
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19346553

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (CID 19282099) is 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is Cc1ccc(Cl)c(OCc2cccc(C(=O)NCCn3nc(C)c([N+](=O)[O-])c3C)c2)c1.
What is the InChIKey of 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is POQISNVFVYZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-14-7-8-19(23)20(11-14)31-13-17-5-4-6-18(12-17)22(28)24-9-10-26-16(3)21(27(29)30)15(2)25-26/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,28).
What are the key properties of 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide has a molecular weight of 442.90 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 19282099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).