4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide

C21H21ClN4O4 — CID 19449926

IUPAC4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
SMILESCCn1ccc(CN(C)C(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O4/c1-3-25-11-10-17(23-25)13-24(2)21(27)16-6-4-15(5-7-16)14-30-20-9-8-18(26(28)29)12-19(20)22/h4-12H,3,13-14H2,1-2H3
InChIKeyHSUCYZSQRLCARH-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.32
Rot. Bonds8

About 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide (PubChem CID 19449926) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
PubChem CID19449926
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
SMILESCCn1ccc(CN(C)C(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O4/c1-3-25-11-10-17(23-25)13-24(2)21(27)16-6-4-15(5-7-16)14-30-20-9-8-18(26(28)29)12-19(20)22/h4-12H,3,13-14H2,1-2H3
InChIKeyHSUCYZSQRLCARH-UHFFFAOYSA-N
XLogP4.32
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
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-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278866
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449946
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449970
4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394358
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278862
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19464554
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278714
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19407311
3-[(4-ethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449856
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
CID 19452078

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide (CID 19449926) is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide is CCn1ccc(CN(C)C(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)n1.
What is the InChIKey of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide?
The InChIKey is HSUCYZSQRLCARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-3-25-11-10-17(23-25)13-24(2)21(27)16-6-4-15(5-7-16)14-30-20-9-8-18(26(28)29)12-19(20)22/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide?
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide has a molecular weight of 428.88 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 19449926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).