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

C11H6Cl2F3N5 — CID 22618350

IUPAC3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C11H6Cl2F3N5/c12-6-1-4(11(14,15)16)2-7(13)8(6)21-10(19)5(3-17)9(18)20-21/h1-2H,19H2,(H2,18,20)
InChIKeySHOOGTUJFBTISE-UHFFFAOYSA-N
MW336.10 g/mol
LogP3.23
Rot. Bonds1

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

3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 22618350) has the molecular formula C11H6Cl2F3N5 and a molecular weight of 336.10 g/mol. Its IUPAC name is 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID22618350
Molecular FormulaC11H6Cl2F3N5
Molecular Weight336.10 g/mol
Exact Mass335.00
IUPAC Name3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C11H6Cl2F3N5/c12-6-1-4(11(14,15)16)2-7(13)8(6)21-10(19)5(3-17)9(18)20-21/h1-2H,19H2,(H2,18,20)
InChIKeySHOOGTUJFBTISE-UHFFFAOYSA-N
XLogP3.23
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 22618350) is 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is N#Cc1c(N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is SHOOGTUJFBTISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N5/c12-6-1-4(11(14,15)16)2-7(13)8(6)21-10(19)5(3-17)9(18)20-21/h1-2H,19H2,(H2,18,20).
What are the key properties of 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 336.10 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 22618350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).