N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide

C12H11Cl2F3N6OS — CID 54431617

IUPACN',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
SMILESCS(=O)c1c(C(N)=NN)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H11Cl2F3N6OS/c1-25(24)9-7(10(18)21-20)22-23(11(9)19)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,19-20H2,1H3,(H2,18,21)
InChIKeyWHWHPILFIOTPCJ-UHFFFAOYSA-N
MW415.23 g/mol
LogP2.10
Rot. Bonds3

About N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide

N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide (PubChem CID 54431617) has the molecular formula C12H11Cl2F3N6OS and a molecular weight of 415.23 g/mol. Its IUPAC name is N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide.

Molecular Properties

Compound NameN',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
PubChem CID54431617
Molecular FormulaC12H11Cl2F3N6OS
Molecular Weight415.23 g/mol
Exact Mass414.00
IUPAC NameN',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
SMILESCS(=O)c1c(C(N)=NN)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H11Cl2F3N6OS/c1-25(24)9-7(10(18)21-20)22-23(11(9)19)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,19-20H2,1H3,(H2,18,21)
InChIKeyWHWHPILFIOTPCJ-UHFFFAOYSA-N
XLogP2.10
TPSA125.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide?
The IUPAC name of N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide (CID 54431617) is N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide.
What is the SMILES notation for N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide?
The canonical SMILES for N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide is CS(=O)c1c(C(N)=NN)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide?
The InChIKey is WHWHPILFIOTPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N6OS/c1-25(24)9-7(10(18)21-20)22-23(11(9)19)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,19-20H2,1H3,(H2,18,21).
What are the key properties of N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide?
N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide has a molecular weight of 415.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide is sourced from PubChem (CID 54431617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).