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

C15H7Cl2F7N4 — CID 11408233

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)F)CC1(F)F
InChIInChI=1S/C15H7Cl2F7N4/c16-6-1-5(15(22,23)24)2-7(17)10(6)28-11(26)9(8(3-25)27-28)13(12(18)19)4-14(13,20)21/h1-2,12H,4,26H2
InChIKeyMPNDUPYFNPOZKL-UHFFFAOYSA-N
MW447.14 g/mol
LogP5.19
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile (PubChem CID 11408233) has the molecular formula C15H7Cl2F7N4 and a molecular weight of 447.14 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile
PubChem CID11408233
Molecular FormulaC15H7Cl2F7N4
Molecular Weight447.14 g/mol
Exact Mass445.99
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)F)CC1(F)F
InChIInChI=1S/C15H7Cl2F7N4/c16-6-1-5(15(22,23)24)2-7(17)10(6)28-11(26)9(8(3-25)27-28)13(12(18)19)4-14(13,20)21/h1-2,12H,4,26H2
InChIKeyMPNDUPYFNPOZKL-UHFFFAOYSA-N
XLogP5.19
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.14
LogP ≤ 55.19
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-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile (CID 11408233) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)F)CC1(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile?
The InChIKey is MPNDUPYFNPOZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F7N4/c16-6-1-5(15(22,23)24)2-7(17)10(6)28-11(26)9(8(3-25)27-28)13(12(18)19)4-14(13,20)21/h1-2,12H,4,26H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile has a molecular weight of 447.14 g/mol, XLogP of 5.19, 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-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 11408233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).