N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine

C16H21F2N3 — CID 116790465

IUPACN-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(CC(F)(F)c2ccccc2)c1
InChIInChI=1S/C16H21F2N3/c1-3-9-19-13(2)14-10-20-21(11-14)12-16(17,18)15-7-5-4-6-8-15/h4-8,10-11,13,19H,3,9,12H2,1-2H3
InChIKeyKOEDRQZCFDUPDD-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.74
Rot. Bonds7

About N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine

N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 116790465) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine
PubChem CID116790465
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC NameN-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(CC(F)(F)c2ccccc2)c1
InChIInChI=1S/C16H21F2N3/c1-3-9-19-13(2)14-10-20-21(11-14)12-16(17,18)15-7-5-4-6-8-15/h4-8,10-11,13,19H,3,9,12H2,1-2H3
InChIKeyKOEDRQZCFDUPDD-UHFFFAOYSA-N
XLogP3.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62729973
N-[1-[1-(3,3-dimethylbutyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 55109172
N-[1-[1-(3-methylbutyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 62731248
1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]-N-methylmethanamine
CID 116790455
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
N-ethyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanamine
CID 62731966
N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62732148
N-[1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethyl]propan-1-amine
CID 79099254
N,N-dimethyl-3-[4-[1-(propylamino)ethyl]pyrazol-1-yl]propan-1-amine
CID 114265888
1-(1-ethylpyrazol-4-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 79964065
N-[1-[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62731611
N-[1-[1-[(2,4,6-trimethylphenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62731250

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine (CID 116790465) is N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1cnn(CC(F)(F)c2ccccc2)c1.
What is the InChIKey of N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is KOEDRQZCFDUPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-3-9-19-13(2)14-10-20-21(11-14)12-16(17,18)15-7-5-4-6-8-15/h4-8,10-11,13,19H,3,9,12H2,1-2H3.
What are the key properties of N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine?
N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 293.36 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 116790465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).