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

C15H9Cl2F5N4 — CID 11235267

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile
SMILESCC1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1(F)F
InChIInChI=1S/C15H9Cl2F5N4/c1-13(5-14(13,18)19)10-9(4-23)25-26(12(10)24)11-7(16)2-6(3-8(11)17)15(20,21)22/h2-3H,5,24H2,1H3
InChIKeyNZZVUOIURNRBPA-UHFFFAOYSA-N
MW411.16 g/mol
LogP4.95
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile (PubChem CID 11235267) has the molecular formula C15H9Cl2F5N4 and a molecular weight of 411.16 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile
PubChem CID11235267
Molecular FormulaC15H9Cl2F5N4
Molecular Weight411.16 g/mol
Exact Mass410.01
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile
SMILESCC1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1(F)F
InChIInChI=1S/C15H9Cl2F5N4/c1-13(5-14(13,18)19)10-9(4-23)25-26(12(10)24)11-7(16)2-6(3-8(11)17)15(20,21)22/h2-3H,5,24H2,1H3
InChIKeyNZZVUOIURNRBPA-UHFFFAOYSA-N
XLogP4.95
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 54.95
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-methylcyclopropyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile (CID 11235267) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile is CC1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile?
The InChIKey is NZZVUOIURNRBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F5N4/c1-13(5-14(13,18)19)10-9(4-23)25-26(12(10)24)11-7(16)2-6(3-8(11)17)15(20,21)22/h2-3H,5,24H2,1H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile has a molecular weight of 411.16 g/mol, XLogP of 4.95, 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]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 11235267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).