[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C18H20ClN3O2 — CID 95768401

About [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 95768401) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
• PubChem CID: 95768401
• Molecular Formula: C18H20ClN3O2
• Molecular Weight: 345.83 g/mol
• Exact Mass: 345.12
• IUPAC Name: [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
• SMILES: O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCC[C@@H](c2ccn[nH]2)C1
• InChI: InChI=1S/C18H20ClN3O2/c19-15-3-4-17-13(9-15)8-14(11-24-17)18(23)22-7-1-2-12(10-22)16-5-6-20-21-16/h3-6,9,12,14H,1-2,7-8,10-11H2,(H,20,21)/t12-,14+/m1/s1
• InChIKey: NWZMHJHYPXAEAV-OCCSQVGLSA-N
• XLogP: 3.02
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.83
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?

The IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 95768401) is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?

The canonical SMILES for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCC[C@@H](c2ccn[nH]2)C1.

What is the InChIKey of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?

The InChIKey is NWZMHJHYPXAEAV-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-3-4-17-13(9-15)8-14(11-24-17)18(23)22-7-1-2-12(10-22)16-5-6-20-21-16/h3-6,9,12,14H,1-2,7-8,10-11H2,(H,20,21)/t12-,14+/m1/s1.

What are the key properties of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 345.83 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95768401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).