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

C14H11F6N5O2S — CID 2809253

IUPAC[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
SMILESNC(Cn1ccc(C(F)(F)F)n1)=NOC(=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 [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate

[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate (PubChem CID 2809253) has the molecular formula C14H11F6N5O2S and a molecular weight of 427.33 g/mol. Its IUPAC name is [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate.

Molecular Properties

Compound Name[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
PubChem CID2809253
Molecular FormulaC14H11F6N5O2S
Molecular Weight427.33 g/mol
Exact Mass427.05
IUPAC Name[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
SMILESNC(Cn1ccc(C(F)(F)F)n1)=NOC(=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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Related Compounds

1-[4-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 2809255
Cyto4H3
CID 5714496
[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate
CID 5778305
3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide
CID 2809206
1H-Pyrazole-1-ethanimidamide, 3-(trifluoromethyl)-N-[[[[4-[(trifluoromethyl)thio]phenyl]amino]carbonyl]oxy]-
CID 6270283
[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate
CID 2809252
[(E)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate
CID 5714495
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26499257
N-(4-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 27365181
N-(4-ethylsulfonylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 30841169
N-(4-cyclopentylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 37612821
N-(3-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 39754626

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
The IUPAC name of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate (CID 2809253) is [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate.
What is the SMILES notation for [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
The canonical SMILES for [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate is NC(Cn1ccc(C(F)(F)F)n1)=NOC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [[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 [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
[[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 [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate is sourced from PubChem (CID 2809253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).