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

C14H10Cl2F3N5O — CID 57282356

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
SMILESC=C(NOC)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H10Cl2F3N5O/c1-6(23-25-2)11-10(5-20)22-24(13(11)21)12-8(15)3-7(4-9(12)16)14(17,18)19/h3-4,23H,1,21H2,2H3
InChIKeyJPPUWKFQYBKNSK-UHFFFAOYSA-N
MW392.17 g/mol
LogP3.77
Rot. Bonds4

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile (PubChem CID 57282356) has the molecular formula C14H10Cl2F3N5O and a molecular weight of 392.17 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
PubChem CID57282356
Molecular FormulaC14H10Cl2F3N5O
Molecular Weight392.17 g/mol
Exact Mass391.02
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
SMILESC=C(NOC)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H10Cl2F3N5O/c1-6(23-25-2)11-10(5-20)22-24(13(11)21)12-8(15)3-7(4-9(12)16)14(17,18)19/h3-4,23H,1,21H2,2H3
InChIKeyJPPUWKFQYBKNSK-UHFFFAOYSA-N
XLogP3.77
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 15980441
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile
CID 141403667
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate
CID 139705299
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-hydroxybut-1-ynyl)pyrazole-3-carbonitrile
CID 23227970
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile
CID 21188135
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile (CID 57282356) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile is C=C(NOC)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile?
The InChIKey is JPPUWKFQYBKNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N5O/c1-6(23-25-2)11-10(5-20)22-24(13(11)21)12-8(15)3-7(4-9(12)16)14(17,18)19/h3-4,23H,1,21H2,2H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile has a molecular weight of 392.17 g/mol, XLogP of 3.77, 4 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-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 57282356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).