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

C11H5Cl2F3N4 — CID 70497454

IUPAC3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5Cl2F3N4/c12-6-1-4(11(14,15)16)2-7(13)8(6)9-5(3-17)10(18)20-19-9/h1-2H,(H3,18,19,20)
InChIKeySWIHAAYFQJCPTF-UHFFFAOYSA-N
MW321.09 g/mol
LogP3.86
Rot. Bonds1

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

3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 70497454) has the molecular formula C11H5Cl2F3N4 and a molecular weight of 321.09 g/mol. Its IUPAC name is 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
PubChem CID70497454
Molecular FormulaC11H5Cl2F3N4
Molecular Weight321.09 g/mol
Exact Mass319.98
IUPAC Name3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5Cl2F3N4/c12-6-1-4(11(14,15)16)2-7(13)8(6)9-5(3-17)10(18)20-19-9/h1-2H,(H3,18,19,20)
InChIKeySWIHAAYFQJCPTF-UHFFFAOYSA-N
XLogP3.86
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile
CID 54153358
N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
CID 70521608
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-bromo-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonitrile
CID 18947714
3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile
CID 70496979
3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile
CID 70496605
N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide
CID 88729083
3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile
CID 70520521
3-amino-5-(4-methylphenyl)-1H-pyrazole-4-carbonitrile
CID 23356679
3-amino-5-[4-(hydroxymethyl)phenyl]-1H-pyrazole-4-carbonitrile
CID 123467173
3-amino-5-(3-methoxyphenyl)-1H-pyrazole-4-carbonitrile
CID 69465742
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10110800

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile (CID 70497454) is 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is SWIHAAYFQJCPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N4/c12-6-1-4(11(14,15)16)2-7(13)8(6)9-5(3-17)10(18)20-19-9/h1-2H,(H3,18,19,20).
What are the key properties of 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 321.09 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 70497454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).