2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine

C14H25N3O2S — CID 62529848

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cnn(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O2S/c1-3-5-15-9-14(7-12-8-16-17(2)10-12)13-4-6-20(18,19)11-13/h8,10,13-15H,3-7,9,11H2,1-2H3
InChIKeyFWCNVHZMVJZJFQ-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.01
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine

2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine (PubChem CID 62529848) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
PubChem CID62529848
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cnn(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O2S/c1-3-5-15-9-14(7-12-8-16-17(2)10-12)13-4-6-20(18,19)11-13/h8,10,13-15H,3-7,9,11H2,1-2H3
InChIKeyFWCNVHZMVJZJFQ-UHFFFAOYSA-N
XLogP1.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.01
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-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115336880
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103011871
2-cyclopentyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 103014821
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052846

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine (CID 62529848) is 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine is CCCNCC(Cc1cnn(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The InChIKey is FWCNVHZMVJZJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-3-5-15-9-14(7-12-8-16-17(2)10-12)13-4-6-20(18,19)11-13/h8,10,13-15H,3-7,9,11H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 62529848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).