N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

C19H28N4O2S — CID 133125186

IUPACN-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCc1cccc(-n2cc(CN3C[C@H](NS(C)(=O)=O)[C@@H](C(C)C)C3)cn2)c1
InChIInChI=1S/C19H28N4O2S/c1-14(2)18-12-22(13-19(18)21-26(4,24)25)10-16-9-20-23(11-16)17-7-5-6-15(3)8-17/h5-9,11,14,18-19,21H,10,12-13H2,1-4H3/t18-,19+/m1/s1
InChIKeyDTFKGPQLSQUZEB-MOPGFXCFSA-N
MW376.53 g/mol
LogP2.19
Rot. Bonds6

About N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 133125186) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
PubChem CID133125186
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC NameN-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCc1cccc(-n2cc(CN3C[C@H](NS(C)(=O)=O)[C@@H](C(C)C)C3)cn2)c1
InChIInChI=1S/C19H28N4O2S/c1-14(2)18-12-22(13-19(18)21-26(4,24)25)10-16-9-20-23(11-16)17-7-5-6-15(3)8-17/h5-9,11,14,18-19,21H,10,12-13H2,1-4H3/t18-,19+/m1/s1
InChIKeyDTFKGPQLSQUZEB-MOPGFXCFSA-N
XLogP2.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (CID 133125186) is N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is Cc1cccc(-n2cc(CN3C[C@H](NS(C)(=O)=O)[C@@H](C(C)C)C3)cn2)c1.
What is the InChIKey of N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is DTFKGPQLSQUZEB-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-14(2)18-12-22(13-19(18)21-26(4,24)25)10-16-9-20-23(11-16)17-7-5-6-15(3)8-17/h5-9,11,14,18-19,21H,10,12-13H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 376.53 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 133125186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).