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

C15H7Cl2F3N4O — CID 22120906

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1
InChIInChI=1S/C15H7Cl2F3N4O/c16-9-3-8(15(18,19)20)4-10(17)13(9)24-14(22)12(11(5-21)23-24)7-1-2-25-6-7/h1-4,6H,22H2
InChIKeyMNVBABODCUPSCE-UHFFFAOYSA-N
MW387.15 g/mol
LogP4.91
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile (PubChem CID 22120906) has the molecular formula C15H7Cl2F3N4O and a molecular weight of 387.15 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile
PubChem CID22120906
Molecular FormulaC15H7Cl2F3N4O
Molecular Weight387.15 g/mol
Exact Mass385.99
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1
InChIInChI=1S/C15H7Cl2F3N4O/c16-9-3-8(15(18,19)20)4-10(17)13(9)24-14(22)12(11(5-21)23-24)7-1-2-25-6-7/h1-4,6H,22H2
InChIKeyMNVBABODCUPSCE-UHFFFAOYSA-N
XLogP4.91
TPSA80.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.15
LogP ≤ 54.91
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-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile (CID 22120906) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile?
The InChIKey is MNVBABODCUPSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F3N4O/c16-9-3-8(15(18,19)20)4-10(17)13(9)24-14(22)12(11(5-21)23-24)7-1-2-25-6-7/h1-4,6H,22H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile has a molecular weight of 387.15 g/mol, XLogP of 4.91, 2 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-(trifluoromethyl)phenyl]-4-(furan-3-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 22120906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).