N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine

C16H27N5 — CID 82700301

IUPACN-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(CC)nn(Cc2cnn(C)c2)c1CC
InChIInChI=1S/C16H27N5/c1-5-8-17-10-14-15(6-2)19-21(16(14)7-3)12-13-9-18-20(4)11-13/h9,11,17H,5-8,10,12H2,1-4H3
InChIKeyQKIVIZRWPMLFJH-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.29
Rot. Bonds8

About N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine

N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 82700301) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID82700301
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC NameN-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(CC)nn(Cc2cnn(C)c2)c1CC
InChIInChI=1S/C16H27N5/c1-5-8-17-10-14-15(6-2)19-21(16(14)7-3)12-13-9-18-20(4)11-13/h9,11,17H,5-8,10,12H2,1-4H3
InChIKeyQKIVIZRWPMLFJH-UHFFFAOYSA-N
XLogP2.29
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine (CID 82700301) is N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(CC)nn(Cc2cnn(C)c2)c1CC.
What is the InChIKey of N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is QKIVIZRWPMLFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-5-8-17-10-14-15(6-2)19-21(16(14)7-3)12-13-9-18-20(4)11-13/h9,11,17H,5-8,10,12H2,1-4H3.
What are the key properties of N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 289.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 82700301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).