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

C20H25N3O2 — CID 97110758

IUPAC[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1COc2ccccc2C1)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C20H25N3O2/c24-20(18-14-17-4-1-2-5-19(17)25-15-18)22-11-6-16(7-12-22)8-13-23-10-3-9-21-23/h1-5,9-10,16,18H,6-8,11-15H2/t18-/m1/s1
InChIKeyBJCWLVVAEFKUEM-GOSISDBHSA-N
MW339.44 g/mol
LogP2.76
Rot. Bonds4

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

[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 97110758) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
PubChem CID97110758
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1COc2ccccc2C1)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C20H25N3O2/c24-20(18-14-17-4-1-2-5-19(17)25-15-18)22-11-6-16(7-12-22)8-13-23-10-3-9-21-23/h1-5,9-10,16,18H,6-8,11-15H2/t18-/m1/s1
InChIKeyBJCWLVVAEFKUEM-GOSISDBHSA-N
XLogP2.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-chromen-3-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63589640
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95327783
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 97193044
(3R)-N-ethyl-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279816
(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 118789478
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
3,4-dihydro-2H-chromen-3-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 22578087
3,4-dihydro-2H-chromen-3-yl(piperazin-1-yl)methanone
CID 63565455
1-propan-2-yl-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 70781458
(4R)-1-tert-butyl-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 97126858
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97138813
[(3R)-3,4-dihydro-2H-chromen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 95375095

Frequently Asked Questions

What is the IUPAC name of [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone (CID 97110758) is [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone is O=C([C@H]1COc2ccccc2C1)N1CCC(CCn2cccn2)CC1.
What is the InChIKey of [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is BJCWLVVAEFKUEM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-20(18-14-17-4-1-2-5-19(17)25-15-18)22-11-6-16(7-12-22)8-13-23-10-3-9-21-23/h1-5,9-10,16,18H,6-8,11-15H2/t18-/m1/s1.
What are the key properties of [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97110758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).