N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline

C15H21N3O2S — CID 104663721

IUPACN-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C15H21N3O2S/c1-3-21(19,20)12-13(2)17-15-7-5-14(6-8-15)11-18-10-4-9-16-18/h4-10,13,17H,3,11-12H2,1-2H3
InChIKeyAVZWZUCHIJNNKT-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.17
Rot. Bonds7

About N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline

N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline (PubChem CID 104663721) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline
PubChem CID104663721
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C15H21N3O2S/c1-3-21(19,20)12-13(2)17-15-7-5-14(6-8-15)11-18-10-4-9-16-18/h4-10,13,17H,3,11-12H2,1-2H3
InChIKeyAVZWZUCHIJNNKT-UHFFFAOYSA-N
XLogP2.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-4-(pyrazol-1-ylmethyl)aniline
CID 54863485
2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
CID 115353094
1-[[4-(sulfamoylamino)phenyl]methyl]pyrazole
CID 112573677
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
N-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-4-(pyrazol-1-ylmethyl)aniline
CID 97306808
4-propan-2-ylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55970703
N-(1-methylsulfonylpropan-2-yl)-4-pyrazol-1-ylaniline
CID 64629725
2-[[4-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
CID 60934231
N-(5-methylhexan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46688121
2-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 55902750

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline (CID 104663721) is N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline is CCS(=O)(=O)CC(C)Nc1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline?
The InChIKey is AVZWZUCHIJNNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-21(19,20)12-13(2)17-15-7-5-14(6-8-15)11-18-10-4-9-16-18/h4-10,13,17H,3,11-12H2,1-2H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline?
N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline has a molecular weight of 307.42 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 104663721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).