N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide

C21H22ClN3O3 — CID 19330280

IUPACN-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide
SMILESCOc1ccccc1OCc1cccc(C(=O)NCCCn2cc(Cl)cn2)c1
InChIInChI=1S/C21H22ClN3O3/c1-27-19-8-2-3-9-20(19)28-15-16-6-4-7-17(12-16)21(26)23-10-5-11-25-14-18(22)13-24-25/h2-4,6-9,12-14H,5,10-11,15H2,1H3,(H,23,26)
InChIKeyBRKQSZBLEYUVRB-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.94
Rot. Bonds9

About N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide

N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide (PubChem CID 19330280) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide
PubChem CID19330280
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide
SMILESCOc1ccccc1OCc1cccc(C(=O)NCCCn2cc(Cl)cn2)c1
InChIInChI=1S/C21H22ClN3O3/c1-27-19-8-2-3-9-20(19)28-15-16-6-4-7-17(12-16)21(26)23-10-5-11-25-14-18(22)13-24-25/h2-4,6-9,12-14H,5,10-11,15H2,1H3,(H,23,26)
InChIKeyBRKQSZBLEYUVRB-UHFFFAOYSA-N
XLogP3.94
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromopyrazol-1-yl)propyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19297491
N-[3-(4-chloropyrazol-1-yl)propyl]-2,3-dimethoxybenzamide
CID 4777497
N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
CID 19330272
3-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]benzamide
CID 19283361
3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340742
3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323719
N-[3-(4-chloropyrazol-1-yl)propyl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19330323
3-(methoxymethyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393677
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19400684
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19403141
3-[(2-methoxyphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346822
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 19283384

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide (CID 19330280) is N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide is COc1ccccc1OCc1cccc(C(=O)NCCCn2cc(Cl)cn2)c1.
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide?
The InChIKey is BRKQSZBLEYUVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-27-19-8-2-3-9-20(19)28-15-16-6-4-7-17(12-16)21(26)23-10-5-11-25-14-18(22)13-24-25/h2-4,6-9,12-14H,5,10-11,15H2,1H3,(H,23,26).
What are the key properties of N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide?
N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide has a molecular weight of 399.88 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide is sourced from PubChem (CID 19330280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).