1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one

C19H20N4O2S — CID 167534119

IUPAC1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2nc3cc(C)ccc3s2)C1
InChIInChI=1S/C19H20N4O2S/c1-3-19(24)22-10-15(23-8-4-7-20-23)16(11-22)25-12-18-21-14-9-13(2)5-6-17(14)26-18/h3-9,15-16H,1,10-12H2,2H3/t15-,16-/m1/s1
InChIKeyWKZWFGCBMNDGKP-HZPDHXFCSA-N
MW368.46 g/mol
LogP2.96
Rot. Bonds5

About 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167534119) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167534119
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2nc3cc(C)ccc3s2)C1
InChIInChI=1S/C19H20N4O2S/c1-3-19(24)22-10-15(23-8-4-7-20-23)16(11-22)25-12-18-21-14-9-13(2)5-6-17(14)26-18/h3-9,15-16H,1,10-12H2,2H3/t15-,16-/m1/s1
InChIKeyWKZWFGCBMNDGKP-HZPDHXFCSA-N
XLogP2.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2nc3cc(C)ccc3s2)C1.
What is the InChIKey of 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WKZWFGCBMNDGKP-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-3-19(24)22-10-15(23-8-4-7-20-23)16(11-22)25-12-18-21-14-9-13(2)5-6-17(14)26-18/h3-9,15-16H,1,10-12H2,2H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 368.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167534119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).