N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide

C12H9Cl4F3N6 — CID 153366797

IUPACN-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
SMILES[H]/N=C(/N(N)Cc1cc(C(Cl)(Cl)Cl)n(-c2ncccc2Cl)n1)C(F)(F)F
InChIInChI=1S/C12H9Cl4F3N6/c13-7-2-1-3-22-9(7)25-8(11(14,15)16)4-6(23-25)5-24(21)10(20)12(17,18)19/h1-4,20H,5,21H2/b20-10+
InChIKeyOXDIVJCTPNDTAN-KEBDBYFISA-N
MW436.05 g/mol
LogP3.96
Rot. Bonds3

About N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide

N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide (PubChem CID 153366797) has the molecular formula C12H9Cl4F3N6 and a molecular weight of 436.05 g/mol. Its IUPAC name is N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
PubChem CID153366797
Molecular FormulaC12H9Cl4F3N6
Molecular Weight436.05 g/mol
Exact Mass433.96
IUPAC NameN-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
SMILES[H]/N=C(/N(N)Cc1cc(C(Cl)(Cl)Cl)n(-c2ncccc2Cl)n1)C(F)(F)F
InChIInChI=1S/C12H9Cl4F3N6/c13-7-2-1-3-22-9(7)25-8(11(14,15)16)4-6(23-25)5-24(21)10(20)12(17,18)19/h1-4,20H,5,21H2/b20-10+
InChIKeyOXDIVJCTPNDTAN-KEBDBYFISA-N
XLogP3.96
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.05
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
CID 153366826
3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
CID 153366779
3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
CID 153366798
1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone
CID 70791411
2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
CID 58157408
1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylic acid
CID 58320703
1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928
1-(3-chloro-2-pyridinyl)-3-(nitrosomethyl)pyrazole-5-carboxylic acid
CID 123366023
1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
CID 67289880
1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
CID 141425381
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 86638528

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide?
The IUPAC name of N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide (CID 153366797) is N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide is [H]/N=C(/N(N)Cc1cc(C(Cl)(Cl)Cl)n(-c2ncccc2Cl)n1)C(F)(F)F.
What is the InChIKey of N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide?
The InChIKey is OXDIVJCTPNDTAN-KEBDBYFISA-N. The full InChI is InChI=1S/C12H9Cl4F3N6/c13-7-2-1-3-22-9(7)25-8(11(14,15)16)4-6(23-25)5-24(21)10(20)12(17,18)19/h1-4,20H,5,21H2/b20-10+.
What are the key properties of N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide?
N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide has a molecular weight of 436.05 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 153366797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).