4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C11H5ClF4N4 — CID 141198818

IUPAC4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)cc1N
InChIInChI=1S/C11H5ClF4N4/c12-6-1-5(11(14,15)16)2-7(13)10(6)20-4-8(18)9(3-17)19-20/h1-2,4H,18H2
InChIKeyBSIFCFFAJVOGLX-UHFFFAOYSA-N
MW304.63 g/mol
LogP3.14
Rot. Bonds1

About 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 141198818) has the molecular formula C11H5ClF4N4 and a molecular weight of 304.63 g/mol. Its IUPAC name is 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID141198818
Molecular FormulaC11H5ClF4N4
Molecular Weight304.63 g/mol
Exact Mass304.01
IUPAC Name4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)cc1N
InChIInChI=1S/C11H5ClF4N4/c12-6-1-5(11(14,15)16)2-7(13)10(6)20-4-8(18)9(3-17)19-20/h1-2,4H,18H2
InChIKeyBSIFCFFAJVOGLX-UHFFFAOYSA-N
XLogP3.14
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.63
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 141198818) is 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)cc1N.
What is the InChIKey of 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is BSIFCFFAJVOGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF4N4/c12-6-1-5(11(14,15)16)2-7(13)10(6)20-4-8(18)9(3-17)19-20/h1-2,4H,18H2.
What are the key properties of 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 304.63 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 141198818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).