N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine

C13H18N4 — CID 78971667

IUPACN-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccncc1
InChIInChI=1S/C13H18N4/c1-3-6-15-9-12-10-17(2)16-13(12)11-4-7-14-8-5-11/h4-5,7-8,10,15H,3,6,9H2,1-2H3
InChIKeyJVVCUGSGEUEKRN-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.98
Rot. Bonds5

About N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine

N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 78971667) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID78971667
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccncc1
InChIInChI=1S/C13H18N4/c1-3-6-15-9-12-10-17(2)16-13(12)11-4-7-14-8-5-11/h4-5,7-8,10,15H,3,6,9H2,1-2H3
InChIKeyJVVCUGSGEUEKRN-UHFFFAOYSA-N
XLogP1.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine (CID 78971667) is N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine is CCCNCc1cn(C)nc1-c1ccncc1.
What is the InChIKey of N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is JVVCUGSGEUEKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-6-15-9-12-10-17(2)16-13(12)11-4-7-14-8-5-11/h4-5,7-8,10,15H,3,6,9H2,1-2H3.
What are the key properties of N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine?
N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 78971667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).