5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

C13H15Cl2FN4 — CID 107571588

IUPAC5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(Nc2cc(Cl)c(F)c(Cl)c2)c1N
InChIInChI=1S/C13H15Cl2FN4/c1-6(2)20-13(12(17)7(3)19-20)18-8-4-9(14)11(16)10(15)5-8/h4-6,18H,17H2,1-3H3
InChIKeyNBWGIECUYNQLLN-UHFFFAOYSA-N
MW317.20 g/mol
LogP4.54
Rot. Bonds3

About 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (PubChem CID 107571588) has the molecular formula C13H15Cl2FN4 and a molecular weight of 317.20 g/mol. Its IUPAC name is 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
PubChem CID107571588
Molecular FormulaC13H15Cl2FN4
Molecular Weight317.20 g/mol
Exact Mass316.07
IUPAC Name5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(Nc2cc(Cl)c(F)c(Cl)c2)c1N
InChIInChI=1S/C13H15Cl2FN4/c1-6(2)20-13(12(17)7(3)19-20)18-8-4-9(14)11(16)10(15)5-8/h4-6,18H,17H2,1-3H3
InChIKeyNBWGIECUYNQLLN-UHFFFAOYSA-N
XLogP4.54
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (CID 107571588) is 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is Cc1nn(C(C)C)c(Nc2cc(Cl)c(F)c(Cl)c2)c1N.
What is the InChIKey of 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is NBWGIECUYNQLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN4/c1-6(2)20-13(12(17)7(3)19-20)18-8-4-9(14)11(16)10(15)5-8/h4-6,18H,17H2,1-3H3.
What are the key properties of 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 317.20 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dichloro-4-fluorophenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 107571588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).