N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine

C16H21F2N3 — CID 43659086

IUPACN-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(Cc2cccc(F)c2F)c1C
InChIInChI=1S/C16H21F2N3/c1-4-8-19-9-14-11(2)20-21(12(14)3)10-13-6-5-7-15(17)16(13)18/h5-7,19H,4,8-10H2,1-3H3
InChIKeyPSUDTFUOTIMXFD-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.33
Rot. Bonds6

About N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 43659086) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID43659086
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC NameN-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(Cc2cccc(F)c2F)c1C
InChIInChI=1S/C16H21F2N3/c1-4-8-19-9-14-11(2)20-21(12(14)3)10-13-6-5-7-15(17)16(13)18/h5-7,19H,4,8-10H2,1-3H3
InChIKeyPSUDTFUOTIMXFD-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.33
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

2-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 63094942
N-[[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 114930880
N'-[(2,3-difluorophenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410212
1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114930879
3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 115983311
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine
CID 119112522
N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 113473948
1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 7019295
[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 102856719
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 61483888
N-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]methanesulfonamide
CID 49463724

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 43659086) is N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(Cc2cccc(F)c2F)c1C.
What is the InChIKey of N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is PSUDTFUOTIMXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-4-8-19-9-14-11(2)20-21(12(14)3)10-13-6-5-7-15(17)16(13)18/h5-7,19H,4,8-10H2,1-3H3.
What are the key properties of N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 293.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 43659086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).