N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine

C15H19F2N3O — CID 115708669

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCC(NCCCn1cccn1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H19F2N3O/c1-12(18-8-2-10-20-11-3-9-19-20)13-4-6-14(7-5-13)21-15(16)17/h3-7,9,11-12,15,18H,2,8,10H2,1H3
InChIKeyNZJROBZLFSEGIE-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.23
Rot. Bonds8

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 115708669) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID115708669
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCC(NCCCn1cccn1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H19F2N3O/c1-12(18-8-2-10-20-11-3-9-19-20)13-4-6-14(7-5-13)21-15(16)17/h3-7,9,11-12,15,18H,2,8,10H2,1H3
InChIKeyNZJROBZLFSEGIE-UHFFFAOYSA-N
XLogP3.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-propan-2-ylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708568
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708566
(1R)-1-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81370767
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
CID 60895427
1-[4-(difluoromethoxy)phenyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 104693888
N-[(1S)-1-(3-methylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 97229657
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708576
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730
1-(4-tert-butylphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459928
3-methoxy-N-(3-pyrazol-1-ylpropyl)butan-2-amine
CID 115708657
1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine
CID 166338628

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine (CID 115708669) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine is CC(NCCCn1cccn1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is NZJROBZLFSEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c1-12(18-8-2-10-20-11-3-9-19-20)13-4-6-14(7-5-13)21-15(16)17/h3-7,9,11-12,15,18H,2,8,10H2,1H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 295.33 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 115708669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).