1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C18H23N3O4S — CID 91769877

IUPAC1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCn3nc(C(C)O)cc3C2)cc1
InChIInChI=1S/C18H23N3O4S/c1-13-3-5-16(6-4-13)26(24,25)10-7-18(23)20-8-9-21-15(12-20)11-17(19-21)14(2)22/h3-6,11,14,22H,7-10,12H2,1-2H3
InChIKeyVHTPZODGAKLVDY-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.45
Rot. Bonds5

About 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 91769877) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID91769877
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCn3nc(C(C)O)cc3C2)cc1
InChIInChI=1S/C18H23N3O4S/c1-13-3-5-16(6-4-13)26(24,25)10-7-18(23)20-8-9-21-15(12-20)11-17(19-21)14(2)22/h3-6,11,14,22H,7-10,12H2,1-2H3
InChIKeyVHTPZODGAKLVDY-UHFFFAOYSA-N
XLogP1.45
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 91775333
1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(2-methylindol-1-yl)propan-1-one
CID 91828367
3-[3-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 91797624
3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 99998541
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 99998762
3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 91761547
1-[2-[(1S)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 99971901
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
5-[3-[2-[(1S)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 99994760
1-[2-[2-[(1R)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 99973676
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4280734
3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 90649418

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 91769877) is 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCn3nc(C(C)O)cc3C2)cc1.
What is the InChIKey of 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is VHTPZODGAKLVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13-3-5-16(6-4-13)26(24,25)10-7-18(23)20-8-9-21-15(12-20)11-17(19-21)14(2)22/h3-6,11,14,22H,7-10,12H2,1-2H3.
What are the key properties of 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 377.47 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 91769877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).