1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H17Br2ClF3N5O2 — CID 143057369

IUPAC1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=C/C=C\C(Cl)=C(/N)n1nc(C(F)(F)F)cc1C(=O)Nc1c(Br)cc(Br)cc1C(=O)N(C)C
InChIInChI=1S/C20H17Br2ClF3N5O2/c1-4-5-6-13(23)17(27)31-14(9-15(29-31)20(24,25)26)18(32)28-16-11(19(33)30(2)3)7-10(21)8-12(16)22/h4-9H,1,27H2,2-3H3,(H,28,32)/b6-5-,17-13-
InChIKeyVVYMVRPKISBMOF-OFOAVPNASA-N
MW611.64 g/mol
LogP5.45
Rot. Bonds6

About 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 143057369) has the molecular formula C20H17Br2ClF3N5O2 and a molecular weight of 611.64 g/mol. Its IUPAC name is 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID143057369
Molecular FormulaC20H17Br2ClF3N5O2
Molecular Weight611.64 g/mol
Exact Mass608.94
IUPAC Name1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=C/C=C\C(Cl)=C(/N)n1nc(C(F)(F)F)cc1C(=O)Nc1c(Br)cc(Br)cc1C(=O)N(C)C
InChIInChI=1S/C20H17Br2ClF3N5O2/c1-4-5-6-13(23)17(27)31-14(9-15(29-31)20(24,25)26)18(32)28-16-11(19(33)30(2)3)7-10(21)8-12(16)22/h4-9H,1,27H2,2-3H3,(H,28,32)/b6-5-,17-13-
InChIKeyVVYMVRPKISBMOF-OFOAVPNASA-N
XLogP5.45
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 143057369) is 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is C=C/C=C\C(Cl)=C(/N)n1nc(C(F)(F)F)cc1C(=O)Nc1c(Br)cc(Br)cc1C(=O)N(C)C.
What is the InChIKey of 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VVYMVRPKISBMOF-OFOAVPNASA-N. The full InChI is InChI=1S/C20H17Br2ClF3N5O2/c1-4-5-6-13(23)17(27)31-14(9-15(29-31)20(24,25)26)18(32)28-16-11(19(33)30(2)3)7-10(21)8-12(16)22/h4-9H,1,27H2,2-3H3,(H,28,32)/b6-5-,17-13-.
What are the key properties of 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 611.64 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3Z)-1-amino-2-chlorohexa-1,3,5-trienyl]-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 143057369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).