N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine

C13H21N5 — CID 114286408

IUPACN-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cncn1C(C)c1cnn(C)c1
InChIInChI=1S/C13H21N5/c1-4-5-14-7-13-8-15-10-18(13)11(2)12-6-16-17(3)9-12/h6,8-11,14H,4-5,7H2,1-3H3
InChIKeyRBBNPQSYMMHCEP-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.73
Rot. Bonds6

About N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine

N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine (PubChem CID 114286408) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine
PubChem CID114286408
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC NameN-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cncn1C(C)c1cnn(C)c1
InChIInChI=1S/C13H21N5/c1-4-5-14-7-13-8-15-10-18(13)11(2)12-6-16-17(3)9-12/h6,8-11,14H,4-5,7H2,1-3H3
InChIKeyRBBNPQSYMMHCEP-UHFFFAOYSA-N
XLogP1.73
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.73
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-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine (CID 114286408) is N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cncn1C(C)c1cnn(C)c1.
What is the InChIKey of N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is RBBNPQSYMMHCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-4-5-14-7-13-8-15-10-18(13)11(2)12-6-16-17(3)9-12/h6,8-11,14H,4-5,7H2,1-3H3.
What are the key properties of N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 247.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 114286408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).