1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide

C14H11Cl2F6N5OS — CID 140509425

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide
SMILESC/N=C(\NO)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NC)c1SC(F)(F)F
InChIInChI=1S/C14H11Cl2F6N5OS/c1-23-11(26-28)8-10(29-14(20,21)22)12(24-2)27(25-8)9-6(15)3-5(4-7(9)16)13(17,18)19/h3-4,24,28H,1-2H3,(H,23,26)
InChIKeyUSDBUKSPJFGQFJ-UHFFFAOYSA-N
MW482.24 g/mol
LogP5.21
Rot. Bonds4

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide (PubChem CID 140509425) has the molecular formula C14H11Cl2F6N5OS and a molecular weight of 482.24 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide
PubChem CID140509425
Molecular FormulaC14H11Cl2F6N5OS
Molecular Weight482.24 g/mol
Exact Mass481.00
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide
SMILESC/N=C(\NO)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NC)c1SC(F)(F)F
InChIInChI=1S/C14H11Cl2F6N5OS/c1-23-11(26-28)8-10(29-14(20,21)22)12(24-2)27(25-8)9-6(15)3-5(4-7(9)16)13(17,18)19/h3-4,24,28H,1-2H3,(H,23,26)
InChIKeyUSDBUKSPJFGQFJ-UHFFFAOYSA-N
XLogP5.21
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.24
LogP ≤ 55.21
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
CID 14800159
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate
CID 54515896
4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol
CID 23596964
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(pyrazin-2-ylmethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11179818
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 59712254
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
CID 22618469
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 123454424
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide (CID 140509425) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide is C/N=C(\NO)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NC)c1SC(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide?
The InChIKey is USDBUKSPJFGQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F6N5OS/c1-23-11(26-28)8-10(29-14(20,21)22)12(24-2)27(25-8)9-6(15)3-5(4-7(9)16)13(17,18)19/h3-4,24,28H,1-2H3,(H,23,26).
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide has a molecular weight of 482.24 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide is sourced from PubChem (CID 140509425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).