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

C15H8Cl2F6N4 — CID 11350868

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(CF)CC1(F)F
InChIInChI=1S/C15H8Cl2F6N4/c16-7-1-6(15(21,22)23)2-8(17)11(7)27-12(25)10(9(3-24)26-27)13(5-18)4-14(13,19)20/h1-2H,4-5,25H2
InChIKeyFNQSSMGBBMDYCK-UHFFFAOYSA-N
MW429.15 g/mol
LogP4.90
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile (PubChem CID 11350868) has the molecular formula C15H8Cl2F6N4 and a molecular weight of 429.15 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
PubChem CID11350868
Molecular FormulaC15H8Cl2F6N4
Molecular Weight429.15 g/mol
Exact Mass428.00
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(CF)CC1(F)F
InChIInChI=1S/C15H8Cl2F6N4/c16-7-1-6(15(21,22)23)2-8(17)11(7)27-12(25)10(9(3-24)26-27)13(5-18)4-14(13,19)20/h1-2H,4-5,25H2
InChIKeyFNQSSMGBBMDYCK-UHFFFAOYSA-N
XLogP4.90
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.15
LogP ≤ 54.90
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]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile (CID 11350868) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(CF)CC1(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile?
The InChIKey is FNQSSMGBBMDYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N4/c16-7-1-6(15(21,22)23)2-8(17)11(7)27-12(25)10(9(3-24)26-27)13(5-18)4-14(13,19)20/h1-2H,4-5,25H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile has a molecular weight of 429.15 g/mol, XLogP of 4.90, 3 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]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 11350868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).