N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide

C13H26N4O3S — CID 51131263

IUPACN-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
SMILESCOc1c(CNCCCNS(C)(=O)=O)c(C(C)C)nn1C
InChIInChI=1S/C13H26N4O3S/c1-10(2)12-11(13(20-4)17(3)16-12)9-14-7-6-8-15-21(5,18)19/h10,14-15H,6-9H2,1-5H3
InChIKeyXJAQSRGQFYVZKQ-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.58
Rot. Bonds9

About N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide

N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide (PubChem CID 51131263) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
PubChem CID51131263
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC NameN-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
SMILESCOc1c(CNCCCNS(C)(=O)=O)c(C(C)C)nn1C
InChIInChI=1S/C13H26N4O3S/c1-10(2)12-11(13(20-4)17(3)16-12)9-14-7-6-8-15-21(5,18)19/h10,14-15H,6-9H2,1-5H3
InChIKeyXJAQSRGQFYVZKQ-UHFFFAOYSA-N
XLogP0.58
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide (CID 51131263) is N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide is COc1c(CNCCCNS(C)(=O)=O)c(C(C)C)nn1C.
What is the InChIKey of N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The InChIKey is XJAQSRGQFYVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-10(2)12-11(13(20-4)17(3)16-12)9-14-7-6-8-15-21(5,18)19/h10,14-15H,6-9H2,1-5H3.
What are the key properties of N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide?
N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide has a molecular weight of 318.44 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 51131263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).