1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide

C19H24N4O4S — CID 167569674

IUPAC1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide
SMILESC=CC(=O)N1C[C@@H](NS(=O)(=O)c2cnn(C)c2)[C@H](OCc2cccc(C)c2)C1
InChIInChI=1S/C19H24N4O4S/c1-4-19(24)23-11-17(21-28(25,26)16-9-20-22(3)10-16)18(12-23)27-13-15-7-5-6-14(2)8-15/h4-10,17-18,21H,1,11-13H2,2-3H3/t17-,18-/m1/s1
InChIKeyRFRWHINCVUVRLR-QZTJIDSGSA-N
MW404.49 g/mol
LogP0.99
Rot. Bonds7

About 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide

1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide (PubChem CID 167569674) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide
PubChem CID167569674
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide
SMILESC=CC(=O)N1C[C@@H](NS(=O)(=O)c2cnn(C)c2)[C@H](OCc2cccc(C)c2)C1
InChIInChI=1S/C19H24N4O4S/c1-4-19(24)23-11-17(21-28(25,26)16-9-20-22(3)10-16)18(12-23)27-13-15-7-5-6-14(2)8-15/h4-10,17-18,21H,1,11-13H2,2-3H3/t17-,18-/m1/s1
InChIKeyRFRWHINCVUVRLR-QZTJIDSGSA-N
XLogP0.99
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide
CID 167569670
3-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 167642530
1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 167534117
4-[3-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]butanoic acid
CID 167978269
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
(3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate
CID 167470382
2-(3-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 161153519
N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 55030523
2-[3-[(1-methylpyrazol-4-yl)sulfonylamino]phenoxy]acetic acid
CID 61058726
1-[(1S,5R)-6-[[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 167070882
1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100935
1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 167534119

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide (CID 167569674) is 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide is C=CC(=O)N1C[C@@H](NS(=O)(=O)c2cnn(C)c2)[C@H](OCc2cccc(C)c2)C1.
What is the InChIKey of 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide?
The InChIKey is RFRWHINCVUVRLR-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-4-19(24)23-11-17(21-28(25,26)16-9-20-22(3)10-16)18(12-23)27-13-15-7-5-6-14(2)8-15/h4-10,17-18,21H,1,11-13H2,2-3H3/t17-,18-/m1/s1.
What are the key properties of 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide?
1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide has a molecular weight of 404.49 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 167569674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).