4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile

C16H6BrCl2F3N4O — CID 139070435

IUPAC4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(/N=C/c2ccco2)c1Br
InChIInChI=1S/C16H6BrCl2F3N4O/c17-13-12(6-23)25-26(15(13)24-7-9-2-1-3-27-9)14-10(18)4-8(5-11(14)19)16(20,21)22/h1-5,7H/b24-7+
InChIKeyQCPRIUYDNSXYAP-HCBMXOAHSA-N
MW478.06 g/mol
LogP6.18
Rot. Bonds3

About 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile

4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile (PubChem CID 139070435) has the molecular formula C16H6BrCl2F3N4O and a molecular weight of 478.06 g/mol. Its IUPAC name is 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile
PubChem CID139070435
Molecular FormulaC16H6BrCl2F3N4O
Molecular Weight478.06 g/mol
Exact Mass475.91
IUPAC Name4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(/N=C/c2ccco2)c1Br
InChIInChI=1S/C16H6BrCl2F3N4O/c17-13-12(6-23)25-26(15(13)24-7-9-2-1-3-27-9)14-10(18)4-8(5-11(14)19)16(20,21)22/h1-5,7H/b24-7+
InChIKeyQCPRIUYDNSXYAP-HCBMXOAHSA-N
XLogP6.18
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.06
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile (CID 139070435) is 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(/N=C/c2ccco2)c1Br.
What is the InChIKey of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile?
The InChIKey is QCPRIUYDNSXYAP-HCBMXOAHSA-N. The full InChI is InChI=1S/C16H6BrCl2F3N4O/c17-13-12(6-23)25-26(15(13)24-7-9-2-1-3-27-9)14-10(18)4-8(5-11(14)19)16(20,21)22/h1-5,7H/b24-7+.
What are the key properties of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile?
4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile has a molecular weight of 478.06 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-furan-2-ylmethylideneamino]pyrazole-3-carbonitrile is sourced from PubChem (CID 139070435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).