3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine

C14H24N4O2S — CID 114414060

IUPAC3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCn1nc(C)c(S(=O)(=O)N2CC=CCC2)c1C
InChIInChI=1S/C14H24N4O2S/c1-12-14(13(2)18(16-12)11-7-8-15-3)21(19,20)17-9-5-4-6-10-17/h4-5,15H,6-11H2,1-3H3
InChIKeyXAUUUPQYYWHMIF-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.06
Rot. Bonds6

About 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine

3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine (PubChem CID 114414060) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine
PubChem CID114414060
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCn1nc(C)c(S(=O)(=O)N2CC=CCC2)c1C
InChIInChI=1S/C14H24N4O2S/c1-12-14(13(2)18(16-12)11-7-8-15-3)21(19,20)17-9-5-4-6-10-17/h4-5,15H,6-11H2,1-3H3
InChIKeyXAUUUPQYYWHMIF-UHFFFAOYSA-N
XLogP1.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 3235601
trimethyl-1H-pyrazole-4-sulfonamide
CID 16228087
1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 17024786
1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidin-4-amine
CID 25247407
3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride
CID 54593633
5-(aminomethyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide hydrochloride
CID 145905149
2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]-N-methylacetamide
CID 8898142
1-((1-(Difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperazine
CID 25247678
N-(1-amino-4-methylpentan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 63766393
1-(3,5-Diethyl-1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine
CID 75449744
N-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-2-methylpropanamide
CID 75477107
1-(3,5-Diethyl-1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 86784564

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine (CID 114414060) is 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine is CNCCCn1nc(C)c(S(=O)(=O)N2CC=CCC2)c1C.
What is the InChIKey of 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is XAUUUPQYYWHMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-12-14(13(2)18(16-12)11-7-8-15-3)21(19,20)17-9-5-4-6-10-17/h4-5,15H,6-11H2,1-3H3.
What are the key properties of 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine?
3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine has a molecular weight of 312.44 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 114414060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).