benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate

C26H17Cl2F4N5O3 — CID 136927837

IUPACbenzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate
SMILESO=C(N/C(=N/c1cc(C(F)(F)F)nn1C(=O)OCc1ccccc1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H17Cl2F4N5O3/c27-17-8-4-7-16(9-17)23(38)35-24(33-20-11-18(28)10-19(29)12-20)34-22-13-21(26(30,31)32)36-37(22)25(39)40-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,33,34,35,38)
InChIKeySFLTVJCWLMZOEP-UHFFFAOYSA-N
MW594.35 g/mol
LogP7.06
Rot. Bonds5

About benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate

benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate (PubChem CID 136927837) has the molecular formula C26H17Cl2F4N5O3 and a molecular weight of 594.35 g/mol. Its IUPAC name is benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate
PubChem CID136927837
Molecular FormulaC26H17Cl2F4N5O3
Molecular Weight594.35 g/mol
Exact Mass593.06
IUPAC Namebenzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate
SMILESO=C(N/C(=N/c1cc(C(F)(F)F)nn1C(=O)OCc1ccccc1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H17Cl2F4N5O3/c27-17-8-4-7-16(9-17)23(38)35-24(33-20-11-18(28)10-19(29)12-20)34-22-13-21(26(30,31)32)36-37(22)25(39)40-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,33,34,35,38)
InChIKeySFLTVJCWLMZOEP-UHFFFAOYSA-N
XLogP7.06
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.35
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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[3,4-c]pyridin-3-yl)carbamoyl]phenyl]carbamate
CID 177665231
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
Methyl 5-chloro-2-[[2-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzoate
CID 59286342
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
Cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69278487
Benzyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69278999
Methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
CID 91545192
benzyl 5-(3-chloro-N-[N'-(3-chlorobenzoyl)carbamimidoyl]-5-fluoroanilino)-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 118139835
Benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118149612
benzyl 4-[5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 136996929

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate (CID 136927837) is benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate is O=C(N/C(=N/c1cc(C(F)(F)F)nn1C(=O)OCc1ccccc1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate?
The InChIKey is SFLTVJCWLMZOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F4N5O3/c27-17-8-4-7-16(9-17)23(38)35-24(33-20-11-18(28)10-19(29)12-20)34-22-13-21(26(30,31)32)36-37(22)25(39)40-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,33,34,35,38).
What are the key properties of benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate?
benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate has a molecular weight of 594.35 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(E)-[[(3-chlorobenzoyl)amino]-(3-chloro-5-fluoroanilino)methylidene]amino]-3-(trifluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 136927837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).