N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine

C14H25N3O3S — CID 105047228

IUPACN-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(OC)cnn1C)C1CCCCS1(=O)=O
InChIInChI=1S/C14H25N3O3S/c1-4-8-15-13(12-7-5-6-9-21(12,18)19)14-11(20-3)10-16-17(14)2/h10,12-13,15H,4-9H2,1-3H3
InChIKeyQZDPEWXEGGYSLY-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.44
Rot. Bonds6

About N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine

N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine (PubChem CID 105047228) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
PubChem CID105047228
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC NameN-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(OC)cnn1C)C1CCCCS1(=O)=O
InChIInChI=1S/C14H25N3O3S/c1-4-8-15-13(12-7-5-6-9-21(12,18)19)14-11(20-3)10-16-17(14)2/h10,12-13,15H,4-9H2,1-3H3
InChIKeyQZDPEWXEGGYSLY-UHFFFAOYSA-N
XLogP1.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(2,2-dimethylcyclopentyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 107191174
N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115805156
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 113422005
1-(4-methoxy-1-methylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine
CID 114651756
N-[2,2-dimethoxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 114657568
1-(4-methoxy-1-methylpyrazol-5-yl)-N-propyloctan-1-amine
CID 105047055
1-(4-methoxy-1-methylpyrazol-5-yl)-N,2-dipropylpentan-1-amine
CID 105046984
N-[2-(1,3-dioxolan-2-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 103547224
[(1,1-dioxothiolan-3-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]hydrazine
CID 105258954
1-(4-methoxy-1-methylpyrazol-5-yl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 114657283
3-cyclopentyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)propan-1-amine
CID 105047094

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine (CID 105047228) is N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine is CCCNC(c1c(OC)cnn1C)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine?
The InChIKey is QZDPEWXEGGYSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-4-8-15-13(12-7-5-6-9-21(12,18)19)14-11(20-3)10-16-17(14)2/h10,12-13,15H,4-9H2,1-3H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine?
N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine has a molecular weight of 315.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 105047228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).