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

C26H23ClFN3O2 — CID 19412693

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
SMILESCCc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)c2)cc1
InChIInChI=1S/C26H23ClFN3O2/c1-2-18-6-10-24(11-7-18)33-17-19-4-3-5-20(12-19)26(32)30-23-14-29-31(16-23)15-21-8-9-22(28)13-25(21)27/h3-14,16H,2,15,17H2,1H3,(H,30,32)
InChIKeyADSWCAIRMTXWQR-UHFFFAOYSA-N
MW463.94 g/mol
LogP6.12
Rot. Bonds8

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide (PubChem CID 19412693) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
PubChem CID19412693
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
SMILESCCc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)c2)cc1
InChIInChI=1S/C26H23ClFN3O2/c1-2-18-6-10-24(11-7-18)33-17-19-4-3-5-20(12-19)26(32)30-23-14-29-31(16-23)15-21-8-9-22(28)13-25(21)27/h3-14,16H,2,15,17H2,1H3,(H,30,32)
InChIKeyADSWCAIRMTXWQR-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

3-[(4-ethylphenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401679
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
CID 19336058
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19404861
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19336423
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19345492
methyl 4-[[5-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19336047
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19407715
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19409118
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19397727
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2-chloro-5-methylphenoxy)methyl]benzamide
CID 19336064

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide (CID 19412693) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide is CCc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)c2)cc1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
The InChIKey is ADSWCAIRMTXWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-2-18-6-10-24(11-7-18)33-17-19-4-3-5-20(12-19)26(32)30-23-14-29-31(16-23)15-21-8-9-22(28)13-25(21)27/h3-14,16H,2,15,17H2,1H3,(H,30,32).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-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-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19412693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).