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

C13H9Cl2F3N4 — CID 10154806

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N
InChIInChI=1S/C13H9Cl2F3N4/c1-2-10-7(5-19)12(20)22(21-10)11-8(14)3-6(4-9(11)15)13(16,17)18/h3-4H,2,20H2,1H3
InChIKeySITGOPWTDPGJLE-UHFFFAOYSA-N
MW349.14 g/mol
LogP4.21
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile (PubChem CID 10154806) has the molecular formula C13H9Cl2F3N4 and a molecular weight of 349.14 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile
PubChem CID10154806
Molecular FormulaC13H9Cl2F3N4
Molecular Weight349.14 g/mol
Exact Mass348.02
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N
InChIInChI=1S/C13H9Cl2F3N4/c1-2-10-7(5-19)12(20)22(21-10)11-8(14)3-6(4-9(11)15)13(16,17)18/h3-4H,2,20H2,1H3
InChIKeySITGOPWTDPGJLE-UHFFFAOYSA-N
XLogP4.21
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile (CID 10154806) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile is CCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile?
The InChIKey is SITGOPWTDPGJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N4/c1-2-10-7(5-19)12(20)22(21-10)11-8(14)3-6(4-9(11)15)13(16,17)18/h3-4H,2,20H2,1H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile has a molecular weight of 349.14 g/mol, XLogP of 4.21, 2 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]-3-ethylpyrazole-4-carbonitrile is sourced from PubChem (CID 10154806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).