N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine

C16H21F2N3 — CID 63076996

IUPACN-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(-n2nc(C)c(C)c2C)c(F)c1
InChIInChI=1S/C16H21F2N3/c1-5-6-19-9-13-7-14(17)16(15(18)8-13)21-12(4)10(2)11(3)20-21/h7-8,19H,5-6,9H2,1-4H3
InChIKeyRZYSVZVLLTVUGC-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.58
Rot. Bonds5

About N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 63076996) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine
PubChem CID63076996
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC NameN-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(-n2nc(C)c(C)c2C)c(F)c1
InChIInChI=1S/C16H21F2N3/c1-5-6-19-9-13-7-14(17)16(15(18)8-13)21-12(4)10(2)11(3)20-21/h7-8,19H,5-6,9H2,1-4H3
InChIKeyRZYSVZVLLTVUGC-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.58
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

[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 55146790
N-[[4-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 81253654
N-[1-[2-fluoro-6-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 61227145
N-[[4-(4,5-dimethylimidazol-1-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 55147749
1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide
CID 64780213
N-[[3-fluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63072300
N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine
CID 63076783
[1-[2,6-difluoro-4-(propylaminomethyl)phenyl]piperidin-4-yl]methanol
CID 63052099
N-[[5-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]methyl]ethanamine
CID 80636117
N-[[2-(3,4,5-trimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine
CID 62288983
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-cyclopropyl-N-ethyl-2,6-difluoro-4-(propylaminomethyl)aniline
CID 55146589

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine (CID 63076996) is N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(-n2nc(C)c(C)c2C)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is RZYSVZVLLTVUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-5-6-19-9-13-7-14(17)16(15(18)8-13)21-12(4)10(2)11(3)20-21/h7-8,19H,5-6,9H2,1-4H3.
What are the key properties of N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 293.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63076996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).