3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide

C25H17Cl2F4N5O2 — CID 136996931

IUPAC3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESCOc1ccccc1-n1nc(C(F)(F)F)cc1/N=C(/NC(=O)c1cccc(Cl)c1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C25H17Cl2F4N5O2/c1-38-20-8-3-2-7-19(20)36-22(13-21(35-36)25(29,30)31)33-24(32-18-11-16(27)10-17(28)12-18)34-23(37)14-5-4-6-15(26)9-14/h2-13H,1H3,(H2,32,33,34,37)
InChIKeyTUSQILGQYCLVBA-UHFFFAOYSA-N
MW566.34 g/mol
LogP6.88
Rot. Bonds5

About 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide

3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (PubChem CID 136996931) has the molecular formula C25H17Cl2F4N5O2 and a molecular weight of 566.34 g/mol. Its IUPAC name is 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
PubChem CID136996931
Molecular FormulaC25H17Cl2F4N5O2
Molecular Weight566.34 g/mol
Exact Mass565.07
IUPAC Name3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
SMILESCOc1ccccc1-n1nc(C(F)(F)F)cc1/N=C(/NC(=O)c1cccc(Cl)c1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C25H17Cl2F4N5O2/c1-38-20-8-3-2-7-19(20)36-22(13-21(35-36)25(29,30)31)33-24(32-18-11-16(27)10-17(28)12-18)34-23(37)14-5-4-6-15(26)9-14/h2-13H,1H3,(H2,32,33,34,37)
InChIKeyTUSQILGQYCLVBA-UHFFFAOYSA-N
XLogP6.88
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.34
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N~1~-[1-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 46107112
N-(5-Chloro-2-methoxyphenyl)-4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamide
CID 16022756
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 45935212
5-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 1067677
N-{[1-(2-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]carbamoyl}-4-(trifluoromethyl)benzamide
CID 1261133
N-[3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-YL]-4-fluorobenzamide
CID 24720476
4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(3-chloro-4-methoxyphenyl)benzamide
CID 44763191
N-[1-(2,5-Dichlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-5-YL]-3-(trifluoromethyl)benzamide
CID 46087781
N-[1-(2,5-Dichlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-5-YL]-3-fluorobenzamide
CID 46087918
3,4-difluoro-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]benzamide
CID 46088018
4-Fluoro-N-[1-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-5-YL]-3-(trifluoromethyl)benzamide
CID 46088019
N-[3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-YL]-3-fluoro-5-(trifluoromethyl)benzamide
CID 46088030

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide (CID 136996931) is 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is COc1ccccc1-n1nc(C(F)(F)F)cc1/N=C(/NC(=O)c1cccc(Cl)c1)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
The InChIKey is TUSQILGQYCLVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F4N5O2/c1-38-20-8-3-2-7-19(20)36-22(13-21(35-36)25(29,30)31)33-24(32-18-11-16(27)10-17(28)12-18)34-23(37)14-5-4-6-15(26)9-14/h2-13H,1H3,(H2,32,33,34,37).
What are the key properties of 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide?
3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide has a molecular weight of 566.34 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 136996931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).