N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline

C14H19N3O2S — CID 114555098

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline
SMILESCCn1nccc1CNc1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C14H19N3O2S/c1-4-17-12(7-8-16-17)10-15-14-9-13(20(3,18)19)6-5-11(14)2/h5-9,15H,4,10H2,1-3H3
InChIKeySPBMPVFUWGDDMN-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.23
Rot. Bonds5

About N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline

N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline (PubChem CID 114555098) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline
PubChem CID114555098
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline
SMILESCCn1nccc1CNc1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C14H19N3O2S/c1-4-17-12(7-8-16-17)10-15-14-9-13(20(3,18)19)6-5-11(14)2/h5-9,15H,4,10H2,1-3H3
InChIKeySPBMPVFUWGDDMN-UHFFFAOYSA-N
XLogP2.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
CID 114556103
N-[(2-ethylpyrazol-3-yl)methyl]-2-ethylsulfonylaniline
CID 114555359
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43685075
N-[2-chloro-4-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
CID 115762749
N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
CID 114555179
N-[(2-ethylpyrazol-3-yl)methyl]-2-methylpyridin-3-amine
CID 115762824
3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline
CID 115762690
2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline
CID 43074571
4-methyl-3-[(2-propylpyrazol-3-yl)methylamino]benzoic acid
CID 114555287
N-[(2-ethylpyrazol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 19619277
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,5-dimethylbenzenesulfonamide
CID 22207915
N-[4-[(2-ethylpyrazol-3-yl)methylamino]-2-methylphenyl]acetamide
CID 115761962

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline (CID 114555098) is N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline is CCn1nccc1CNc1cc(S(C)(=O)=O)ccc1C.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline?
The InChIKey is SPBMPVFUWGDDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-17-12(7-8-16-17)10-15-14-9-13(20(3,18)19)6-5-11(14)2/h5-9,15H,4,10H2,1-3H3.
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline?
N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline has a molecular weight of 293.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline is sourced from PubChem (CID 114555098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).