N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide

C26H23ClFN3O2 — CID 19409118

IUPACN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
SMILESCCc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)c2)cc1
InChIInChI=1S/C26H23ClFN3O2/c1-2-18-8-12-23(13-9-18)33-17-20-4-3-5-21(14-20)26(32)29-25-24(27)16-31(30-25)15-19-6-10-22(28)11-7-19/h3-14,16H,2,15,17H2,1H3,(H,29,30,32)
InChIKeyIKLRYOBUNCRMFD-UHFFFAOYSA-N
MW463.94 g/mol
LogP6.12
Rot. Bonds8

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

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide (PubChem CID 19409118) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
PubChem CID19409118
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
SMILESCCc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)c2)cc1
InChIInChI=1S/C26H23ClFN3O2/c1-2-18-8-12-23(13-9-18)33-17-20-4-3-5-21(14-20)26(32)29-25-24(27)16-31(30-25)15-19-6-10-22(28)11-7-19/h3-14,16H,2,15,17H2,1H3,(H,29,30,32)
InChIKeyIKLRYOBUNCRMFD-UHFFFAOYSA-N
XLogP6.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19401125
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398662
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19409326
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19402766
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19400684
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19401112
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19402779
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19396648
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19409199
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19412693
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19394593

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide (CID 19409118) is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The canonical SMILES for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide is CCc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Cl)c2)cc1.
What is the InChIKey of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The InChIKey is IKLRYOBUNCRMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-2-18-8-12-23(13-9-18)33-17-20-4-3-5-21(14-20)26(32)29-25-24(27)16-31(30-25)15-19-6-10-22(28)11-7-19/h3-14,16H,2,15,17H2,1H3,(H,29,30,32).
What are the key properties of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide has a molecular weight of 463.94 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19409118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).