N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide

C27H26ClN3O2 — CID 19403120

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
SMILESCC(C)c1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4cccc(Cl)c4)n3)c2)cc1
InChIInChI=1S/C27H26ClN3O2/c1-19(2)22-9-11-25(12-10-22)33-18-21-6-3-7-23(15-21)27(32)29-26-13-14-31(30-26)17-20-5-4-8-24(28)16-20/h3-16,19H,17-18H2,1-2H3,(H,29,30,32)
InChIKeyAJAHVNUEVLTKNP-UHFFFAOYSA-N
MW459.98 g/mol
LogP6.54
Rot. Bonds8

About N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide (PubChem CID 19403120) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
PubChem CID19403120
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
SMILESCC(C)c1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4cccc(Cl)c4)n3)c2)cc1
InChIInChI=1S/C27H26ClN3O2/c1-19(2)22-9-11-25(12-10-22)33-18-21-6-3-7-23(15-21)27(32)29-26-13-14-31(30-26)17-20-5-4-8-24(28)16-20/h3-16,19H,17-18H2,1-2H3,(H,29,30,32)
InChIKeyAJAHVNUEVLTKNP-UHFFFAOYSA-N
XLogP6.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19283696
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19403127
3-[(4-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283686
3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398867
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19403141
3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286735
3-[(3-bromophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283705
N-(1-benzylpyrazol-3-yl)-3-chlorobenzamide
CID 2991624
N-(1-benzylpyrazol-3-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19286274
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19403194
5-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19403152
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284551

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide (CID 19403120) is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide is CC(C)c1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4cccc(Cl)c4)n3)c2)cc1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide?
The InChIKey is AJAHVNUEVLTKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-19(2)22-9-11-25(12-10-22)33-18-21-6-3-7-23(15-21)27(32)29-26-13-14-31(30-26)17-20-5-4-8-24(28)16-20/h3-16,19H,17-18H2,1-2H3,(H,29,30,32).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide?
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide has a molecular weight of 459.98 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide is sourced from PubChem (CID 19403120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).