N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine

C13H25N3OS — CID 63855625

IUPACN-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCOCCCSc1c(CNC(C)C)c(C)nn1C
InChIInChI=1S/C13H25N3OS/c1-10(2)14-9-12-11(3)15-16(4)13(12)18-8-6-7-17-5/h10,14H,6-9H2,1-5H3
InChIKeyIPRXRYVULTWCCQ-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.36
Rot. Bonds8

About N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine

N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 63855625) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID63855625
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCOCCCSc1c(CNC(C)C)c(C)nn1C
InChIInChI=1S/C13H25N3OS/c1-10(2)14-9-12-11(3)15-16(4)13(12)18-8-6-7-17-5/h10,14H,6-9H2,1-5H3
InChIKeyIPRXRYVULTWCCQ-UHFFFAOYSA-N
XLogP2.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.36
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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Related Compounds

2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
N-[(1,3-dimethyl-5-propylsulfanylpyrazol-4-yl)methyl]propan-2-amine
CID 63806950
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63858146
N-[[1-(3-methoxypropyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 60925347
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 55239058
[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 63756674
1-(5-butylsulfanyl-1,3-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 63809428
1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine
CID 107761377
N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63812715
N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine
CID 107761889
N-[[1,3-dimethyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]propan-2-amine
CID 104604318
3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137994

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine (CID 63855625) is N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine is COCCCSc1c(CNC(C)C)c(C)nn1C.
What is the InChIKey of N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is IPRXRYVULTWCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-10(2)14-9-12-11(3)15-16(4)13(12)18-8-6-7-17-5/h10,14H,6-9H2,1-5H3.
What are the key properties of N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 271.43 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 63855625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).