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

C15H9Cl4F3N4 — CID 10114378

IUPAC5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESCC1(c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2C#N)CC1(Cl)Cl
InChIInChI=1S/C15H9Cl4F3N4/c1-13(5-14(13,18)19)11-7(4-23)12(24)26(25-11)10-8(16)2-6(3-9(10)17)15(20,21)22/h2-3H,5,24H2,1H3
InChIKeyKCIAEPDECXSDRU-UHFFFAOYSA-N
MW444.07 g/mol
LogP5.49
Rot. Bonds2

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

5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 10114378) has the molecular formula C15H9Cl4F3N4 and a molecular weight of 444.07 g/mol. Its IUPAC name is 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID10114378
Molecular FormulaC15H9Cl4F3N4
Molecular Weight444.07 g/mol
Exact Mass441.95
IUPAC Name5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESCC1(c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2C#N)CC1(Cl)Cl
InChIInChI=1S/C15H9Cl4F3N4/c1-13(5-14(13,18)19)11-7(4-23)12(24)26(25-11)10-8(16)2-6(3-9(10)17)15(20,21)22/h2-3H,5,24H2,1H3
InChIKeyKCIAEPDECXSDRU-UHFFFAOYSA-N
XLogP5.49
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.07
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 10114378) is 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is CC1(c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2C#N)CC1(Cl)Cl.
What is the InChIKey of 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is KCIAEPDECXSDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl4F3N4/c1-13(5-14(13,18)19)11-7(4-23)12(24)26(25-11)10-8(16)2-6(3-9(10)17)15(20,21)22/h2-3H,5,24H2,1H3.
What are the key properties of 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 444.07 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 10114378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).