N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide

C27H25ClFN3O2 — CID 19345492

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
SMILESCCc1ccc(OCc2cccc(C(=O)Nc3cc(C)n(Cc4ccc(F)cc4Cl)n3)c2)cc1
InChIInChI=1S/C27H25ClFN3O2/c1-3-19-7-11-24(12-8-19)34-17-20-5-4-6-21(14-20)27(33)30-26-13-18(2)32(31-26)16-22-9-10-23(29)15-25(22)28/h4-15H,3,16-17H2,1-2H3,(H,30,31,33)
InChIKeyOOYHPEDRHWDLDF-UHFFFAOYSA-N
MW477.97 g/mol
LogP6.43
Rot. Bonds8

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide (PubChem CID 19345492) has the molecular formula C27H25ClFN3O2 and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
PubChem CID19345492
Molecular FormulaC27H25ClFN3O2
Molecular Weight477.97 g/mol
Exact Mass477.16
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
SMILESCCc1ccc(OCc2cccc(C(=O)Nc3cc(C)n(Cc4ccc(F)cc4Cl)n3)c2)cc1
InChIInChI=1S/C27H25ClFN3O2/c1-3-19-7-11-24(12-8-19)34-17-20-5-4-6-21(14-20)27(33)30-26-13-18(2)32(31-26)16-22-9-10-23(29)15-25(22)28/h4-15H,3,16-17H2,1-2H3,(H,30,31,33)
InChIKeyOOYHPEDRHWDLDF-UHFFFAOYSA-N
XLogP6.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19345533
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19345449
N-(1-benzyl-5-methylpyrazol-3-yl)-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19337507
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19412693
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 19345522
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403024
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
CID 19345454
3-[(4-chlorophenoxy)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345780
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19409118
4-[(3-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337296
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19339553

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide (CID 19345492) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide is CCc1ccc(OCc2cccc(C(=O)Nc3cc(C)n(Cc4ccc(F)cc4Cl)n3)c2)cc1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The InChIKey is OOYHPEDRHWDLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c1-3-19-7-11-24(12-8-19)34-17-20-5-4-6-21(14-20)27(33)30-26-13-18(2)32(31-26)16-22-9-10-23(29)15-25(22)28/h4-15H,3,16-17H2,1-2H3,(H,30,31,33).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide has a molecular weight of 477.97 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19345492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).