N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine

C9H15F2N3 — CID 122168966

IUPACN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(CC(F)F)n1
InChIInChI=1S/C9H15F2N3/c1-2-4-12-6-8-3-5-14(13-8)7-9(10)11/h3,5,9,12H,2,4,6-7H2,1H3
InChIKeyLPHGLTHSEMQLKV-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.65
Rot. Bonds6

About N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine

N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine (PubChem CID 122168966) has the molecular formula C9H15F2N3 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
PubChem CID122168966
Molecular FormulaC9H15F2N3
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC NameN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(CC(F)F)n1
InChIInChI=1S/C9H15F2N3/c1-2-4-12-6-8-3-5-14(13-8)7-9(10)11/h3,5,9,12H,2,4,6-7H2,1H3
InChIKeyLPHGLTHSEMQLKV-UHFFFAOYSA-N
XLogP1.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.65
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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Related Compounds

N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride
CID 126967715
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(1-propylpyrazol-3-yl)methanamine
CID 122167663
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine
CID 122168263
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 122168476
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126963870
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126966474
N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-yl]methyl]propan-1-amine
CID 102620396
1-(2,2-difluoroethyl)-3-(2,2-dimethylpropyl)pyrazole
CID 135157683
N-[(1-ethylpyrazol-3-yl)methyl]pentan-1-amine;hydrochloride
CID 126968027
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
CID 122168967
N-[[1-(1,3-thiazol-5-ylmethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 112644586
N-[[1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine
CID 64777182

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine (CID 122168966) is N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(CC(F)F)n1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine?
The InChIKey is LPHGLTHSEMQLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3/c1-2-4-12-6-8-3-5-14(13-8)7-9(10)11/h3,5,9,12H,2,4,6-7H2,1H3.
What are the key properties of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine?
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine has a molecular weight of 203.24 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 122168966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).