benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate

C26H17Cl2F4N5O3 — CID 118139835

IUPACbenzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate
SMILESN/C(=N\C(=O)c1cccc(Cl)c1)N(c1cc(F)cc(Cl)c1)c1cc(C(F)(F)F)nn1C(=O)OCc1ccccc1
InChIInChI=1S/C26H17Cl2F4N5O3/c27-17-8-4-7-16(9-17)23(38)34-24(33)36(20-11-18(28)10-19(29)12-20)22-13-21(26(30,31)32)35-37(22)25(39)40-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,33,34,38)
InChIKeyDOFFESBVTWCWMG-UHFFFAOYSA-N
MW594.35 g/mol
LogP6.83
Rot. Bonds5

About benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate

benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate (PubChem CID 118139835) has the molecular formula C26H17Cl2F4N5O3 and a molecular weight of 594.35 g/mol. Its IUPAC name is benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate
PubChem CID118139835
Molecular FormulaC26H17Cl2F4N5O3
Molecular Weight594.35 g/mol
Exact Mass593.06
IUPAC Namebenzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate
SMILESN/C(=N\C(=O)c1cccc(Cl)c1)N(c1cc(F)cc(Cl)c1)c1cc(C(F)(F)F)nn1C(=O)OCc1ccccc1
InChIInChI=1S/C26H17Cl2F4N5O3/c27-17-8-4-7-16(9-17)23(38)34-24(33)36(20-11-18(28)10-19(29)12-20)22-13-21(26(30,31)32)35-37(22)25(39)40-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,33,34,38)
InChIKeyDOFFESBVTWCWMG-UHFFFAOYSA-N
XLogP6.83
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.35
LogP ≤ 56.83
H-Bond Donors ≤ 51
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

benzyl N-[3-chloro-5-[(2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)carbamoyl]phenyl]carbamate
CID 177665726
Ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58011134
Benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69277456
Benzhydryl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69277888
Benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69278999
2-Chloro-4-[[[2-(3-chlorophenyl)-5-(trifluoromethyl)-2H-pyrazol-3-yl]-methyl-carbamoyl]amino]-benzoic acid methyl ester
CID 70815699
Benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118149612
benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 136927837
benzyl 4-[5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 136996929
3-chloro-N-[(E)-N-(3-chloro-5-fluorophenyl)-N'-[1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 136996931
3-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-[3-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 137098324
Benzyl 4-[5-[[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 137099747

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate (CID 118139835) is benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate is N/C(=N\C(=O)c1cccc(Cl)c1)N(c1cc(F)cc(Cl)c1)c1cc(C(F)(F)F)nn1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The InChIKey is DOFFESBVTWCWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F4N5O3/c27-17-8-4-7-16(9-17)23(38)34-24(33)36(20-11-18(28)10-19(29)12-20)22-13-21(26(30,31)32)35-37(22)25(39)40-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,33,34,38).
What are the key properties of benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate?
benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate has a molecular weight of 594.35 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 118139835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).