N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine

C17H23N3O2S — CID 129374098

IUPACN-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine
SMILESC[C@H](Nc1cnn(C[C@@H]2CCCO2)c1)c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C17H23N3O2S/c1-13(14-5-7-17(8-6-14)23(2)21)19-15-10-18-20(11-15)12-16-4-3-9-22-16/h5-8,10-11,13,16,19H,3-4,9,12H2,1-2H3/t13-,16-,23+/m0/s1
InChIKeyXILXADGEXYSNLO-AXBCGAQBSA-N
MW333.46 g/mol
LogP2.97
Rot. Bonds6

About N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine

N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine (PubChem CID 129374098) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine
PubChem CID129374098
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine
SMILESC[C@H](Nc1cnn(C[C@@H]2CCCO2)c1)c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C17H23N3O2S/c1-13(14-5-7-17(8-6-14)23(2)21)19-15-10-18-20(11-15)12-16-4-3-9-22-16/h5-8,10-11,13,16,19H,3-4,9,12H2,1-2H3/t13-,16-,23+/m0/s1
InChIKeyXILXADGEXYSNLO-AXBCGAQBSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 43745597
2-[1-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]amino]ethyl]phenol
CID 43745581
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 65197316
N,1-bis(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82835947
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
1-(oxolan-2-ylmethyl)-N-(2-phenylpropyl)pyrazol-4-amine
CID 43745459
N-heptan-3-yl-1-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 63946105
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]formamide
CID 64992205
1-methyl-1-[(1R)-1-(4-methylphenyl)ethyl]-3-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 95899503
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347
3-(ethylamino)-2-methyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 62851309
1-(2-methyl-1-phenylpropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038237

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine?
The IUPAC name of N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine (CID 129374098) is N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine.
What is the SMILES notation for N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine?
The canonical SMILES for N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine is C[C@H](Nc1cnn(C[C@@H]2CCCO2)c1)c1ccc([S@@](C)=O)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine?
The InChIKey is XILXADGEXYSNLO-AXBCGAQBSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13(14-5-7-17(8-6-14)23(2)21)19-15-10-18-20(11-15)12-16-4-3-9-22-16/h5-8,10-11,13,16,19H,3-4,9,12H2,1-2H3/t13-,16-,23+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine?
N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine has a molecular weight of 333.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-amine is sourced from PubChem (CID 129374098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).