[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

C21H22N4O3 — CID 126445172

IUPAC[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2c1CCCC2)N1CCn2nc([C@H](O)c3ccccc3)cc2C1
InChIInChI=1S/C21H22N4O3/c26-19(14-6-2-1-3-7-14)18-12-15-13-24(10-11-25(15)22-18)21(27)20-16-8-4-5-9-17(16)23-28-20/h1-3,6-7,12,19,26H,4-5,8-11,13H2/t19-/m1/s1
InChIKeyRHYDNALESQEAHA-LJQANCHMSA-N
MW378.43 g/mol
LogP2.49
Rot. Bonds3

About [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (PubChem CID 126445172) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
PubChem CID126445172
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2c1CCCC2)N1CCn2nc([C@H](O)c3ccccc3)cc2C1
InChIInChI=1S/C21H22N4O3/c26-19(14-6-2-1-3-7-14)18-12-15-13-24(10-11-25(15)22-18)21(27)20-16-8-4-5-9-17(16)23-28-20/h1-3,6-7,12,19,26H,4-5,8-11,13H2/t19-/m1/s1
InChIKeyRHYDNALESQEAHA-LJQANCHMSA-N
XLogP2.49
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 99974789
3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 90649418
1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 91785151
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(1-hydroxy-2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 90653351
[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[3-methyl-5-(phenoxymethyl)furan-2-yl]methanone
CID 90648536
4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 126437582
phenyl(5,6,7,8-tetrahydro-4H-cyclohepta[c][1,2]oxazol-3-yl)methanone
CID 134984735
(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one
CID 91794202
[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126451015
phenyl-[5-[(E)-3-phenylprop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650546
[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxyfuran-2-yl)methanone
CID 91779608
(R)-[5-[(2-methyl-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 99977570

Frequently Asked Questions

What is the IUPAC name of [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The IUPAC name of [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (CID 126445172) is [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.
What is the SMILES notation for [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The canonical SMILES for [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is O=C(c1onc2c1CCCC2)N1CCn2nc([C@H](O)c3ccccc3)cc2C1.
What is the InChIKey of [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The InChIKey is RHYDNALESQEAHA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-19(14-6-2-1-3-7-14)18-12-15-13-24(10-11-25(15)22-18)21(27)20-16-8-4-5-9-17(16)23-28-20/h1-3,6-7,12,19,26H,4-5,8-11,13H2/t19-/m1/s1.
What are the key properties of [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 126445172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).