N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide

C22H23Cl2N3O3 — CID 19460820

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1ccc(OC)c(COc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23Cl2N3O3/c1-4-27-20(19(24)12-25-27)13-26(2)22(28)15-5-10-21(29-3)16(11-15)14-30-18-8-6-17(23)7-9-18/h5-12H,4,13-14H2,1-3H3
InChIKeyCPSKTXBQEPCOPJ-UHFFFAOYSA-N
MW448.35 g/mol
LogP5.07
Rot. Bonds8

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide (PubChem CID 19460820) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide
PubChem CID19460820
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1ccc(OC)c(COc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23Cl2N3O3/c1-4-27-20(19(24)12-25-27)13-26(2)22(28)15-5-10-21(29-3)16(11-15)14-30-18-8-6-17(23)7-9-18/h5-12H,4,13-14H2,1-3H3
InChIKeyCPSKTXBQEPCOPJ-UHFFFAOYSA-N
XLogP5.07
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19456362
3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19458228
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19460813
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide
CID 19464591
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19464554
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19460413
3-[(4-chlorophenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
CID 19467120
3-[(4-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454276
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19331299
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19296430

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide (CID 19460820) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide is CCn1ncc(Cl)c1CN(C)C(=O)c1ccc(OC)c(COc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide?
The InChIKey is CPSKTXBQEPCOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-4-27-20(19(24)12-25-27)13-26(2)22(28)15-5-10-21(29-3)16(11-15)14-30-18-8-6-17(23)7-9-18/h5-12H,4,13-14H2,1-3H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide has a molecular weight of 448.35 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 19460820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).