5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile

C12H6Cl2F3N5O — CID 19356482

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1/C=N/O
InChIInChI=1S/C12H6Cl2F3N5O/c13-7-1-5(12(15,16)17)2-8(14)10(7)22-11(19)6(4-20-23)9(3-18)21-22/h1-2,4,23H,19H2/b20-4+
InChIKeyWGWAOYMNJLGXMQ-LRNAUUFOSA-N
MW364.11 g/mol
LogP3.46
Rot. Bonds2

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile (PubChem CID 19356482) has the molecular formula C12H6Cl2F3N5O and a molecular weight of 364.11 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
PubChem CID19356482
Molecular FormulaC12H6Cl2F3N5O
Molecular Weight364.11 g/mol
Exact Mass362.99
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1/C=N/O
InChIInChI=1S/C12H6Cl2F3N5O/c13-7-1-5(12(15,16)17)2-8(14)10(7)22-11(19)6(4-20-23)9(3-18)21-22/h1-2,4,23H,19H2/b20-4+
InChIKeyWGWAOYMNJLGXMQ-LRNAUUFOSA-N
XLogP3.46
TPSA100.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.11
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-hydroxybut-1-ynyl)pyrazole-3-carbonitrile
CID 23227970
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11430316
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
CID 91526675
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450
N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
CID 68517197

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile (CID 19356482) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1/C=N/O.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile?
The InChIKey is WGWAOYMNJLGXMQ-LRNAUUFOSA-N. The full InChI is InChI=1S/C12H6Cl2F3N5O/c13-7-1-5(12(15,16)17)2-8(14)10(7)22-11(19)6(4-20-23)9(3-18)21-22/h1-2,4,23H,19H2/b20-4+.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile has a molecular weight of 364.11 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 19356482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).