3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid

C13H25N3O4S — CID 154914359

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid
SMILESCc1n[nH]c(C)c1CCCN(C)CCS(C)(=O)=O.O=CO
InChIInChI=1S/C12H23N3O2S.CH2O2/c1-10-12(11(2)14-13-10)6-5-7-15(3)8-9-18(4,16)17;2-1-3/h5-9H2,1-4H3,(H,13,14);1H,(H,2,3)
InChIKeyIFCCQQRMNXNHCV-UHFFFAOYSA-N
MW319.43 g/mol
LogP0.64
Rot. Bonds7

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid (PubChem CID 154914359) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid
PubChem CID154914359
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid
SMILESCc1n[nH]c(C)c1CCCN(C)CCS(C)(=O)=O.O=CO
InChIInChI=1S/C12H23N3O2S.CH2O2/c1-10-12(11(2)14-13-10)6-5-7-15(3)8-9-18(4,16)17;2-1-3/h5-9H2,1-4H3,(H,13,14);1H,(H,2,3)
InChIKeyIFCCQQRMNXNHCV-UHFFFAOYSA-N
XLogP0.64
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid (CID 154914359) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid is Cc1n[nH]c(C)c1CCCN(C)CCS(C)(=O)=O.O=CO.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid?
The InChIKey is IFCCQQRMNXNHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S.CH2O2/c1-10-12(11(2)14-13-10)6-5-7-15(3)8-9-18(4,16)17;2-1-3/h5-9H2,1-4H3,(H,13,14);1H,(H,2,3).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid has a molecular weight of 319.43 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine;formic acid is sourced from PubChem (CID 154914359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).