3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine

C12H17N3OS — CID 43233147

IUPAC3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
SMILESCOCCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H17N3OS/c1-16-6-3-5-13-8-10-9-14-15-12(10)11-4-2-7-17-11/h2,4,7,9,13H,3,5-6,8H2,1H3,(H,14,15)
InChIKeyRVWJOPTUATXYPG-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.26
Rot. Bonds7

About 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine

3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine (PubChem CID 43233147) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
PubChem CID43233147
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
SMILESCOCCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H17N3OS/c1-16-6-3-5-13-8-10-9-14-15-12(10)11-4-2-7-17-11/h2,4,7,9,13H,3,5-6,8H2,1H3,(H,14,15)
InChIKeyRVWJOPTUATXYPG-UHFFFAOYSA-N
XLogP2.26
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
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 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine (CID 43233147) is 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine is COCCCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is RVWJOPTUATXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-16-6-3-5-13-8-10-9-14-15-12(10)11-4-2-7-17-11/h2,4,7,9,13H,3,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 251.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 43233147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).