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

C14H25N3O2S — CID 66439708

IUPAC2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCc1c(CNCC(C)C)cnn1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O2S/c1-11(2)7-15-8-13-9-16-17(12(13)3)14(4)5-6-20(18,19)10-14/h9,11,15H,5-8,10H2,1-4H3
InChIKeyWLLCMALOWPVUNO-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.47
Rot. Bonds5

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

2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66439708) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID66439708
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCc1c(CNCC(C)C)cnn1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O2S/c1-11(2)7-15-8-13-9-16-17(12(13)3)14(4)5-6-20(18,19)10-14/h9,11,15H,5-8,10H2,1-4H3
InChIKeyWLLCMALOWPVUNO-UHFFFAOYSA-N
XLogP1.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine with MolForge

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Related Compounds

4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]thiomorpholine 1,1-dioxide
CID 77088463
3-Methyl-3-(4-propan-2-ylpyrazol-1-yl)thiolane 1,1-dioxide
CID 122219454
3-[4-(Bromomethyl)-5-(difluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
CID 66436190
3-[4-(Bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
CID 66436191
N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 66439709
N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66439876
N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 66439877
N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine
CID 66439881
1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine
CID 66439911
N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66440081
N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 66440116
1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine
CID 66440282

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine (CID 66439708) is 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine is Cc1c(CNCC(C)C)cnn1C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is WLLCMALOWPVUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-11(2)7-15-8-13-9-16-17(12(13)3)14(4)5-6-20(18,19)10-14/h9,11,15H,5-8,10H2,1-4H3.
What are the key properties of 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine?
2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66439708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).