[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate

C14H11F6N5O2S — CID 6270283

IUPAC[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
SMILESN/C(Cn1ccc(C(F)(F)F)n1)=N\OC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H11F6N5O2S/c15-13(16,17)10-5-6-25(23-10)7-11(21)24-27-12(26)22-8-1-3-9(4-2-8)28-14(18,19)20/h1-6H,7H2,(H2,21,24)(H,22,26)
InChIKeyHYWDGRTWXKHAOW-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.03
Rot. Bonds5

About [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate

[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate (PubChem CID 6270283) has the molecular formula C14H11F6N5O2S and a molecular weight of 427.33 g/mol. Its IUPAC name is [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
PubChem CID6270283
Molecular FormulaC14H11F6N5O2S
Molecular Weight427.33 g/mol
Exact Mass427.05
IUPAC Name[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
SMILESN/C(Cn1ccc(C(F)(F)F)n1)=N\OC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H11F6N5O2S/c15-13(16,17)10-5-6-25(23-10)7-11(21)24-27-12(26)22-8-1-3-9(4-2-8)28-14(18,19)20/h1-6H,7H2,(H2,21,24)(H,22,26)
InChIKeyHYWDGRTWXKHAOW-UHFFFAOYSA-N
XLogP4.03
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.03
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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
The IUPAC name of [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate (CID 6270283) is [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate.
What is the SMILES notation for [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
The canonical SMILES for [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate is N/C(Cn1ccc(C(F)(F)F)n1)=N\OC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
The InChIKey is HYWDGRTWXKHAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N5O2S/c15-13(16,17)10-5-6-25(23-10)7-11(21)24-27-12(26)22-8-1-3-9(4-2-8)28-14(18,19)20/h1-6H,7H2,(H2,21,24)(H,22,26).
What are the key properties of [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate has a molecular weight of 427.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate is sourced from PubChem (CID 6270283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).