N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine

C13H15ClFN3 — CID 114094326

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine
SMILESCC(C)n1ccc(NCc2ccc(Cl)cc2F)n1
InChIInChI=1S/C13H15ClFN3/c1-9(2)18-6-5-13(17-18)16-8-10-3-4-11(14)7-12(10)15/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyADBCKTKNYVTMEX-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.87
Rot. Bonds4

About N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine

N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine (PubChem CID 114094326) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine
PubChem CID114094326
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine
SMILESCC(C)n1ccc(NCc2ccc(Cl)cc2F)n1
InChIInChI=1S/C13H15ClFN3/c1-9(2)18-6-5-13(17-18)16-8-10-3-4-11(14)7-12(10)15/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyADBCKTKNYVTMEX-UHFFFAOYSA-N
XLogP3.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine (CID 114094326) is N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine is CC(C)n1ccc(NCc2ccc(Cl)cc2F)n1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The InChIKey is ADBCKTKNYVTMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9(2)18-6-5-13(17-18)16-8-10-3-4-11(14)7-12(10)15/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine?
N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine has a molecular weight of 267.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-1-propan-2-ylpyrazol-3-amine is sourced from PubChem (CID 114094326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).