N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide

C26H23ClFN3O2 — CID 19285735

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
SMILESCc1ccc(C)c(OCc2cccc(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)c2)c1
InChIInChI=1S/C26H23ClFN3O2/c1-17-9-10-18(2)24(13-17)33-16-19-5-3-6-20(14-19)26(32)29-25-11-12-31(30-25)15-21-22(27)7-4-8-23(21)28/h3-14H,15-16H2,1-2H3,(H,29,30,32)
InChIKeyHAKWRNRABQQYPO-UHFFFAOYSA-N
MW463.94 g/mol
LogP6.17
Rot. Bonds7

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide (PubChem CID 19285735) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
PubChem CID19285735
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
SMILESCc1ccc(C)c(OCc2cccc(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)c2)c1
InChIInChI=1S/C26H23ClFN3O2/c1-17-9-10-18(2)24(13-17)33-16-19-5-3-6-20(14-19)26(32)29-25-11-12-31(30-25)15-21-22(27)7-4-8-23(21)28/h3-14H,15-16H2,1-2H3,(H,29,30,32)
InChIKeyHAKWRNRABQQYPO-UHFFFAOYSA-N
XLogP6.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpyrazol-3-yl)-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19286281
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-5-methylphenoxy)methyl]benzamide
CID 19285717
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19287355
3-[(2,5-dimethylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19400976
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284551
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19285496
3-[(2,4-difluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284664
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19287359
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283688
3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286735
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19337742
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285757

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide (CID 19285735) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide is Cc1ccc(C)c(OCc2cccc(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)c2)c1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide?
The InChIKey is HAKWRNRABQQYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-17-9-10-18(2)24(13-17)33-16-19-5-3-6-20(14-19)26(32)29-25-11-12-31(30-25)15-21-22(27)7-4-8-23(21)28/h3-14H,15-16H2,1-2H3,(H,29,30,32).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide has a molecular weight of 463.94 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19285735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).