N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline

C15H21N3O2S — CID 115990563

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NCc1cn(C)nc1C
InChIInChI=1S/C15H21N3O2S/c1-4-9-21(19,20)15-8-6-5-7-14(15)16-10-13-11-18(3)17-12(13)2/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyOPSCMMJUNCKWKS-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.52
Rot. Bonds6

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline (PubChem CID 115990563) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline
PubChem CID115990563
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NCc1cn(C)nc1C
InChIInChI=1S/C15H21N3O2S/c1-4-9-21(19,20)15-8-6-5-7-14(15)16-10-13-11-18(3)17-12(13)2/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyOPSCMMJUNCKWKS-UHFFFAOYSA-N
XLogP2.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide
CID 83089797
N-ethyl-2-propylsulfonylaniline
CID 43453634
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
N-[(6-methyl-2-pyridinyl)methyl]-2-propylsulfonylaniline
CID 62307021
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methyl-1-propylpyrazol-4-amine
CID 122166677
5-[(1,3-dimethylpyrazol-4-yl)methylamino]naphthalen-1-ol
CID 83089796
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-6-methylaniline
CID 83092684
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 109480053
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline (CID 115990563) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1NCc1cn(C)nc1C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline?
The InChIKey is OPSCMMJUNCKWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-9-21(19,20)15-8-6-5-7-14(15)16-10-13-11-18(3)17-12(13)2/h5-8,11,16H,4,9-10H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline has a molecular weight of 307.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylsulfonylaniline is sourced from PubChem (CID 115990563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).