N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine

C17H24IN3 — CID 82700027

IUPACN-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(CC)nn(Cc2ccc(I)cc2)c1CC
InChIInChI=1S/C17H24IN3/c1-4-16-15(11-19-6-3)17(5-2)21(20-16)12-13-7-9-14(18)10-8-13/h7-10,19H,4-6,11-12H2,1-3H3
InChIKeyZEPVNDWQFDCOQG-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.77
Rot. Bonds7

About N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine

N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 82700027) has the molecular formula C17H24IN3 and a molecular weight of 397.30 g/mol. Its IUPAC name is N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID82700027
Molecular FormulaC17H24IN3
Molecular Weight397.30 g/mol
Exact Mass397.10
IUPAC NameN-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(CC)nn(Cc2ccc(I)cc2)c1CC
InChIInChI=1S/C17H24IN3/c1-4-16-15(11-19-6-3)17(5-2)21(20-16)12-13-7-9-14(18)10-8-13/h7-10,19H,4-6,11-12H2,1-3H3
InChIKeyZEPVNDWQFDCOQG-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-diethyl-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 82697339
4-(1-chloropropyl)-3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazole
CID 82699488
[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]methanol
CID 82697742
4-(chloromethyl)-3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazole
CID 82699922
N-[[3,5-diethyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82700032
3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole
CID 82702248
N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide
CID 146094539
N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine
CID 65491544
2-[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]ethanamine
CID 82699197
N-[[3,5-diethyl-1-(3-fluoropropyl)pyrazol-4-yl]methyl]ethanamine
CID 82697029
1-[1-[(4-chlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]propan-2-amine
CID 82700096
2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 123977746

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine (CID 82700027) is N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine is CCNCc1c(CC)nn(Cc2ccc(I)cc2)c1CC.
What is the InChIKey of N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is ZEPVNDWQFDCOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IN3/c1-4-16-15(11-19-6-3)17(5-2)21(20-16)12-13-7-9-14(18)10-8-13/h7-10,19H,4-6,11-12H2,1-3H3.
What are the key properties of N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 397.30 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 82700027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).