N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide

C16H10Cl3F4N5O — CID 87322519

IUPACN'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1c(C(=O)C(F)Cl)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10Cl3F4N5O/c1-27(2)6-25-15-11(13(29)14(19)20)10(5-24)26-28(15)12-8(17)3-7(4-9(12)18)16(21,22)23/h3-4,6,14H,1-2H3
InChIKeyGDJQLIRYIQSKBI-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.01
Rot. Bonds5

About N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide

N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 87322519) has the molecular formula C16H10Cl3F4N5O and a molecular weight of 470.64 g/mol. Its IUPAC name is N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
PubChem CID87322519
Molecular FormulaC16H10Cl3F4N5O
Molecular Weight470.64 g/mol
Exact Mass468.99
IUPAC NameN'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1c(C(=O)C(F)Cl)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10Cl3F4N5O/c1-27(2)6-25-15-11(13(29)14(19)20)10(5-24)26-28(15)12-8(17)3-7(4-9(12)18)16(21,22)23/h3-4,6,14H,1-2H3
InChIKeyGDJQLIRYIQSKBI-UHFFFAOYSA-N
XLogP5.01
TPSA74.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide (CID 87322519) is N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1c(C(=O)C(F)Cl)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The InChIKey is GDJQLIRYIQSKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F4N5O/c1-27(2)6-25-15-11(13(29)14(19)20)10(5-24)26-28(15)12-8(17)3-7(4-9(12)18)16(21,22)23/h3-4,6,14H,1-2H3.
What are the key properties of N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 470.64 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-chloro-2-fluoroacetyl)-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 87322519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).