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

C14H11Cl2F3N6 — CID 68517197

IUPACN'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1c(N)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F3N6/c1-24(2)6-22-13-11(21)10(5-20)23-25(13)12-8(15)3-7(4-9(12)16)14(17,18)19/h3-4,6H,21H2,1-2H3
InChIKeyMDAGYODOPXXDCI-UHFFFAOYSA-N
MW391.18 g/mol
LogP3.87
Rot. Bonds3

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

N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 68517197) has the molecular formula C14H11Cl2F3N6 and a molecular weight of 391.18 g/mol. Its IUPAC name is N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
PubChem CID68517197
Molecular FormulaC14H11Cl2F3N6
Molecular Weight391.18 g/mol
Exact Mass390.04
IUPAC NameN'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1c(N)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F3N6/c1-24(2)6-22-13-11(21)10(5-20)23-25(13)12-8(15)3-7(4-9(12)16)14(17,18)19/h3-4,6H,21H2,1-2H3
InChIKeyMDAGYODOPXXDCI-UHFFFAOYSA-N
XLogP3.87
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fipronil sulfide
CID 9953940
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile
CID 22673275
5-Amino-4-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
CID 119322
5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carbonitrile
CID 3303913
Sisapronil
CID 11236633
5-[(2-Benzylideneethylidene)amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
CID 139069717
3-tert-Butyl-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazol-5-amine
CID 14098129
5-Amino-3-cyano-4-iodo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole
CID 15462077
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-methylthiopyrazole
CID 18005433
N-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}acetamide
CID 22618613
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)pyrazole-3-carbonitrile
CID 56995992
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)ethynyl]pyrazole-3-carbonitrile
CID 139236012

Frequently Asked Questions

What is the IUPAC name of N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide (CID 68517197) is N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1c(N)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The InChIKey is MDAGYODOPXXDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N6/c1-24(2)6-22-13-11(21)10(5-20)23-25(13)12-8(15)3-7(4-9(12)16)14(17,18)19/h3-4,6H,21H2,1-2H3.
What are the key properties of N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 391.18 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 68517197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).