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

C15H6Cl2F8N4O — CID 11443032

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1C1(C(F)(F)F)CC1(F)F
InChIInChI=1S/C15H6Cl2F8N4O/c16-6-1-5(30-15(23,24)25)2-7(17)10(6)29-11(27)9(8(3-26)28-29)12(14(20,21)22)4-13(12,18)19/h1-2H,4,27H2
InChIKeyDOJQCNJCUABKAQ-UHFFFAOYSA-N
MW481.13 g/mol
LogP5.37
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile (PubChem CID 11443032) has the molecular formula C15H6Cl2F8N4O and a molecular weight of 481.13 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
PubChem CID11443032
Molecular FormulaC15H6Cl2F8N4O
Molecular Weight481.13 g/mol
Exact Mass479.98
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1C1(C(F)(F)F)CC1(F)F
InChIInChI=1S/C15H6Cl2F8N4O/c16-6-1-5(30-15(23,24)25)2-7(17)10(6)29-11(27)9(8(3-26)28-29)12(14(20,21)22)4-13(12,18)19/h1-2H,4,27H2
InChIKeyDOJQCNJCUABKAQ-UHFFFAOYSA-N
XLogP5.37
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.13
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile (CID 11443032) is 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1C1(C(F)(F)F)CC1(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile?
The InChIKey is DOJQCNJCUABKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2F8N4O/c16-6-1-5(30-15(23,24)25)2-7(17)10(6)29-11(27)9(8(3-26)28-29)12(14(20,21)22)4-13(12,18)19/h1-2H,4,27H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile has a molecular weight of 481.13 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 11443032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).