[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C19H23N3O2 — CID 95327783

IUPAC[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2C1)N1CCCC[C@H]1Cn1cccn1
InChIInChI=1S/C19H23N3O2/c23-19(16-12-15-6-1-2-8-18(15)24-14-16)22-11-4-3-7-17(22)13-21-10-5-9-20-21/h1-2,5-6,8-10,16-17H,3-4,7,11-14H2/t16-,17-/m0/s1
InChIKeyZRCLJSTXOAEBOP-IRXDYDNUSA-N
MW325.41 g/mol
LogP2.52
Rot. Bonds3

About [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 95327783) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID95327783
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2C1)N1CCCC[C@H]1Cn1cccn1
InChIInChI=1S/C19H23N3O2/c23-19(16-12-15-6-1-2-8-18(15)24-14-16)22-11-4-3-7-17(22)13-21-10-5-9-20-21/h1-2,5-6,8-10,16-17H,3-4,7,11-14H2/t16-,17-/m0/s1
InChIKeyZRCLJSTXOAEBOP-IRXDYDNUSA-N
XLogP2.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-chromen-3-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421216
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602567
[(1R)-2,3-dihydro-1H-inden-1-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95323921
[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 63591261
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 97110758
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602851
[(3R)-oxolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603909
(4S)-1-methyl-4-[(2R)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
CID 95354134
(4S)-1-cyclopropyl-4-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95603675
[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95319762
1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036029

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 95327783) is [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C([C@@H]1COc2ccccc2C1)N1CCCC[C@H]1Cn1cccn1.
What is the InChIKey of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is ZRCLJSTXOAEBOP-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-19(16-12-15-6-1-2-8-18(15)24-14-16)22-11-4-3-7-17(22)13-21-10-5-9-20-21/h1-2,5-6,8-10,16-17H,3-4,7,11-14H2/t16-,17-/m0/s1.
What are the key properties of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 325.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 95327783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).