N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

C13H22ClN3O2S — CID 47271761

IUPACN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCC(C)c1nn(C)c(Cl)c1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22ClN3O2S/c1-9(2)12-11(13(14)17(3)16-12)7-15-6-10-4-5-20(18,19)8-10/h9-10,15H,4-8H2,1-3H3
InChIKeyVDDDLMSOXGGDQD-UHFFFAOYSA-N
MW319.86 g/mol
LogP1.72
Rot. Bonds5

About N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 47271761) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID47271761
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC NameN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCC(C)c1nn(C)c(Cl)c1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22ClN3O2S/c1-9(2)12-11(13(14)17(3)16-12)7-15-6-10-4-5-20(18,19)8-10/h9-10,15H,4-8H2,1-3H3
InChIKeyVDDDLMSOXGGDQD-UHFFFAOYSA-N
XLogP1.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 94824738
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 47271585
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine
CID 95315792
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
CID 71879769
N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 94193639
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol
CID 110929417
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 86895360
5-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467957
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 47271761) is N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is CC(C)c1nn(C)c(Cl)c1CNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is VDDDLMSOXGGDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-9(2)12-11(13(14)17(3)16-12)7-15-6-10-4-5-20(18,19)8-10/h9-10,15H,4-8H2,1-3H3.
What are the key properties of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 319.86 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 47271761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).