N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride

C10H19ClFN3 — CID 126966977

IUPACN-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride
SMILESCCCCNc1nn(CCF)cc1C.Cl
InChIInChI=1S/C10H18FN3.ClH/c1-3-4-6-12-10-9(2)8-14(13-10)7-5-11;/h8H,3-7H2,1-2H3,(H,12,13);1H
InChIKeyDSVZEXGRGRTDRA-UHFFFAOYSA-N
MW235.73 g/mol
LogP2.79
Rot. Bonds6

About N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride

N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride (PubChem CID 126966977) has the molecular formula C10H19ClFN3 and a molecular weight of 235.73 g/mol. Its IUPAC name is N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride
PubChem CID126966977
Molecular FormulaC10H19ClFN3
Molecular Weight235.73 g/mol
Exact Mass235.13
IUPAC NameN-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride
SMILESCCCCNc1nn(CCF)cc1C.Cl
InChIInChI=1S/C10H18FN3.ClH/c1-3-4-6-12-10-9(2)8-14(13-10)7-5-11;/h8H,3-7H2,1-2H3,(H,12,13);1H
InChIKeyDSVZEXGRGRTDRA-UHFFFAOYSA-N
XLogP2.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.73
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride?
The IUPAC name of N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride (CID 126966977) is N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride.
What is the SMILES notation for N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride?
The canonical SMILES for N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride is CCCCNc1nn(CCF)cc1C.Cl.
What is the InChIKey of N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride?
The InChIKey is DSVZEXGRGRTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3.ClH/c1-3-4-6-12-10-9(2)8-14(13-10)7-5-11;/h8H,3-7H2,1-2H3,(H,12,13);1H.
What are the key properties of N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride?
N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride has a molecular weight of 235.73 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-fluoroethyl)-4-methylpyrazol-3-amine;hydrochloride is sourced from PubChem (CID 126966977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).