4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine

C10H8ClF3N6O — CID 135399676

IUPAC4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1ccc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C10H8ClF3N6O/c11-4-1-2-5(6(3-4)21-10(12,13)14)17-18-7-8(15)19-20-9(7)16/h1-3H,(H5,15,16,19,20)/b18-17+
InChIKeyBLAKWGCJOWSPRX-ISLYRVAYSA-N
MW320.66 g/mol
LogP3.54
Rot. Bonds3

About 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine

4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine (PubChem CID 135399676) has the molecular formula C10H8ClF3N6O and a molecular weight of 320.66 g/mol. Its IUPAC name is 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine
PubChem CID135399676
Molecular FormulaC10H8ClF3N6O
Molecular Weight320.66 g/mol
Exact Mass320.04
IUPAC Name4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine
SMILESNc1n[nH]c(N)c1/N=N/c1ccc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C10H8ClF3N6O/c11-4-1-2-5(6(3-4)21-10(12,13)14)17-18-7-8(15)19-20-9(7)16/h1-3H,(H5,15,16,19,20)/b18-17+
InChIKeyBLAKWGCJOWSPRX-ISLYRVAYSA-N
XLogP3.54
TPSA114.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine (CID 135399676) is 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine is Nc1n[nH]c(N)c1/N=N/c1ccc(Cl)cc1OC(F)(F)F.
What is the InChIKey of 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine?
The InChIKey is BLAKWGCJOWSPRX-ISLYRVAYSA-N. The full InChI is InChI=1S/C10H8ClF3N6O/c11-4-1-2-5(6(3-4)21-10(12,13)14)17-18-7-8(15)19-20-9(7)16/h1-3H,(H5,15,16,19,20)/b18-17+.
What are the key properties of 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine?
4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine has a molecular weight of 320.66 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(trifluoromethoxy)phenyl]diazenyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 135399676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).