4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine

C13H16FN3O — CID 114834548

IUPAC4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine
SMILESCOCCNc1n[nH]c(C)c1-c1cccc(F)c1
InChIInChI=1S/C13H16FN3O/c1-9-12(10-4-3-5-11(14)8-10)13(17-16-9)15-6-7-18-2/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyRPELUSUFTGUKFQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.58
Rot. Bonds5

About 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine

4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine (PubChem CID 114834548) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine
PubChem CID114834548
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine
SMILESCOCCNc1n[nH]c(C)c1-c1cccc(F)c1
InChIInChI=1S/C13H16FN3O/c1-9-12(10-4-3-5-11(14)8-10)13(17-16-9)15-6-7-18-2/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyRPELUSUFTGUKFQ-UHFFFAOYSA-N
XLogP2.58
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine?
The IUPAC name of 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine (CID 114834548) is 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine.
What is the SMILES notation for 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine?
The canonical SMILES for 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine is COCCNc1n[nH]c(C)c1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine?
The InChIKey is RPELUSUFTGUKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9-12(10-4-3-5-11(14)8-10)13(17-16-9)15-6-7-18-2/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine?
4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine has a molecular weight of 249.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 114834548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).