N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide

C22H24ClN3O3 — CID 19283421

IUPACN-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(Cl)cn2)cc1COc1cc(C)ccc1C
InChIInChI=1S/C22H24ClN3O3/c1-15-4-5-16(2)21(10-15)29-14-18-11-17(6-7-20(18)28-3)22(27)24-8-9-26-13-19(23)12-25-26/h4-7,10-13H,8-9,14H2,1-3H3,(H,24,27)
InChIKeyKSHSUTIYWVRDHQ-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.17
Rot. Bonds8

About N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide

N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide (PubChem CID 19283421) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
PubChem CID19283421
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(Cl)cn2)cc1COc1cc(C)ccc1C
InChIInChI=1S/C22H24ClN3O3/c1-15-4-5-16(2)21(10-15)29-14-18-11-17(6-7-20(18)28-3)22(27)24-8-9-26-13-19(23)12-25-26/h4-7,10-13H,8-9,14H2,1-3H3,(H,24,27)
InChIKeyKSHSUTIYWVRDHQ-UHFFFAOYSA-N
XLogP4.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4-dimethylbenzamide
CID 19283527
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410996
N-[2-(4-chloropyrazol-1-yl)ethyl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19283360
3-[(4-chlorophenoxy)methyl]-4-methoxy-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 19328023
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19290435
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19282019
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 19283384
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19323074
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-(1-methylpyrazol-3-yl)benzamide
CID 19405069
3-[(2,5-dimethylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19456382
3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
CID 19467140
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19283405

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide (CID 19283421) is N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCn2cc(Cl)cn2)cc1COc1cc(C)ccc1C.
What is the InChIKey of N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The InChIKey is KSHSUTIYWVRDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15-4-5-16(2)21(10-15)29-14-18-11-17(6-7-20(18)28-3)22(27)24-8-9-26-13-19(23)12-25-26/h4-7,10-13H,8-9,14H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide has a molecular weight of 413.91 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide is sourced from PubChem (CID 19283421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).