1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine

C13H12Cl2N4 — CID 20736281

IUPAC1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine
SMILES[C-]#[N+]c1c(C(C)C)nn(-c2c(Cl)cccc2Cl)c1N
InChIInChI=1S/C13H12Cl2N4/c1-7(2)10-11(17-3)13(16)19(18-10)12-8(14)5-4-6-9(12)15/h4-7H,16H2,1-2H3
InChIKeyUFBZYMVMTQHFPP-UHFFFAOYSA-N
MW295.17 g/mol
LogP4.44
Rot. Bonds2

About 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine

1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine (PubChem CID 20736281) has the molecular formula C13H12Cl2N4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine
PubChem CID20736281
Molecular FormulaC13H12Cl2N4
Molecular Weight295.17 g/mol
Exact Mass294.04
IUPAC Name1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine
SMILES[C-]#[N+]c1c(C(C)C)nn(-c2c(Cl)cccc2Cl)c1N
InChIInChI=1S/C13H12Cl2N4/c1-7(2)10-11(17-3)13(16)19(18-10)12-8(14)5-4-6-9(12)15/h4-7H,16H2,1-2H3
InChIKeyUFBZYMVMTQHFPP-UHFFFAOYSA-N
XLogP4.44
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine (CID 20736281) is 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine is [C-]#[N+]c1c(C(C)C)nn(-c2c(Cl)cccc2Cl)c1N.
What is the InChIKey of 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine?
The InChIKey is UFBZYMVMTQHFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4/c1-7(2)10-11(17-3)13(16)19(18-10)12-8(14)5-4-6-9(12)15/h4-7H,16H2,1-2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine?
1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine has a molecular weight of 295.17 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-4-isocyano-3-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 20736281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).