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

C11H4Cl2F3IN4 — CID 15462077

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1I
InChIInChI=1S/C11H4Cl2F3IN4/c12-5-1-4(11(14,15)16)2-6(13)9(5)21-10(19)8(17)7(3-18)20-21/h1-2H,19H2
InChIKeyDDYLFCCPKXYTOI-UHFFFAOYSA-N
MW446.99 g/mol
LogP4.26
Rot. Bonds1

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile (PubChem CID 15462077) has the molecular formula C11H4Cl2F3IN4 and a molecular weight of 446.99 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile
PubChem CID15462077
Molecular FormulaC11H4Cl2F3IN4
Molecular Weight446.99 g/mol
Exact Mass445.88
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1I
InChIInChI=1S/C11H4Cl2F3IN4/c12-5-1-4(11(14,15)16)2-6(13)9(5)21-10(19)8(17)7(3-18)20-21/h1-2H,19H2
InChIKeyDDYLFCCPKXYTOI-UHFFFAOYSA-N
XLogP4.26
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile (CID 15462077) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1I.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile?
The InChIKey is DDYLFCCPKXYTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl2F3IN4/c12-5-1-4(11(14,15)16)2-6(13)9(5)21-10(19)8(17)7(3-18)20-21/h1-2H,19H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile has a molecular weight of 446.99 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodopyrazole-3-carbonitrile is sourced from PubChem (CID 15462077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).