3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide

C26H19ClF5N3O2 — CID 5075158

IUPAC3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(COc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H19ClF5N3O2/c1-13-25(14(2)35(34-13)11-19-20(28)22(30)24(32)23(31)21(19)29)33-26(36)16-5-3-4-15(10-16)12-37-18-8-6-17(27)7-9-18/h3-10H,11-12H2,1-2H3,(H,33,36)
InChIKeyFZHMFUGXAAQGRH-UHFFFAOYSA-N
MW535.90 g/mol
LogP6.73
Rot. Bonds7

About 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide

3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 5075158) has the molecular formula C26H19ClF5N3O2 and a molecular weight of 535.90 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID5075158
Molecular FormulaC26H19ClF5N3O2
Molecular Weight535.90 g/mol
Exact Mass535.11
IUPAC Name3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(COc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H19ClF5N3O2/c1-13-25(14(2)35(34-13)11-19-20(28)22(30)24(32)23(31)21(19)29)33-26(36)16-5-3-4-15(10-16)12-37-18-8-6-17(27)7-9-18/h3-10H,11-12H2,1-2H3,(H,33,36)
InChIKeyFZHMFUGXAAQGRH-UHFFFAOYSA-N
XLogP6.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 1767835
3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 3325793
N-benzyl-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 44448521
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(4-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 44448560
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)-5-methylpyrazole-3-carboxamide
CID 44448561
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(3-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 44448562
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-phenylpyrazole-3-carboxamide
CID 44448598
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-N-{4-[(methylamino)methyl]phenyl}-1H-pyrazole-3-carboxamide hydrochloride
CID 44568184
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
CID 44568185
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
CID 44568187
4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075159
4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 15008455

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 5075158) is 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(COc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is FZHMFUGXAAQGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF5N3O2/c1-13-25(14(2)35(34-13)11-19-20(28)22(30)24(32)23(31)21(19)29)33-26(36)16-5-3-4-15(10-16)12-37-18-8-6-17(27)7-9-18/h3-10H,11-12H2,1-2H3,(H,33,36).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide?
3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 535.90 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 5075158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).