5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile

C11H3Cl2F3IN3 — CID 54153358

IUPAC5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile
SMILESN#Cc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1I
InChIInChI=1S/C11H3Cl2F3IN3/c12-5-1-4(11(14,15)16)2-6(13)8(5)10-9(17)7(3-18)19-20-10/h1-2H,(H,19,20)
InChIKeyOJHRRRYQVPETJV-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.88
Rot. Bonds1

About 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile

5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile (PubChem CID 54153358) has the molecular formula C11H3Cl2F3IN3 and a molecular weight of 431.97 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile
PubChem CID54153358
Molecular FormulaC11H3Cl2F3IN3
Molecular Weight431.97 g/mol
Exact Mass430.87
IUPAC Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile
SMILESN#Cc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1I
InChIInChI=1S/C11H3Cl2F3IN3/c12-5-1-4(11(14,15)16)2-6(13)8(5)10-9(17)7(3-18)19-20-10/h1-2H,(H,19,20)
InChIKeyOJHRRRYQVPETJV-UHFFFAOYSA-N
XLogP4.88
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile (CID 54153358) is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile is N#Cc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1I.
What is the InChIKey of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile?
The InChIKey is OJHRRRYQVPETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3Cl2F3IN3/c12-5-1-4(11(14,15)16)2-6(13)8(5)10-9(17)7(3-18)19-20-10/h1-2H,(H,19,20).
What are the key properties of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile?
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile has a molecular weight of 431.97 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 54153358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).