3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

C18H21N5O3 — CID 91766723

IUPAC3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCn2nc(C(O)CO)cc2C1
InChIInChI=1S/C18H21N5O3/c24-11-16(25)15-9-12-10-22(7-8-23(12)21-15)18(26)6-5-17-19-13-3-1-2-4-14(13)20-17/h1-4,9,16,24-25H,5-8,10-11H2,(H,19,20)
InChIKeyLVHWMIAXTDBEKZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.76
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 91766723) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
PubChem CID91766723
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCn2nc(C(O)CO)cc2C1
InChIInChI=1S/C18H21N5O3/c24-11-16(25)15-9-12-10-22(7-8-23(12)21-15)18(26)6-5-17-19-13-3-1-2-4-14(13)20-17/h1-4,9,16,24-25H,5-8,10-11H2,(H,19,20)
InChIKeyLVHWMIAXTDBEKZ-UHFFFAOYSA-N
XLogP0.76
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-{5-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}ethanol
CID 90647651
(5-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanol
CID 91761435
(1R)-1-[5-(1H-benzimidazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-methylsulfonylethanol
CID 100152236
3-(6-fluoro-1H-benzimidazol-2-yl)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-methylpropanamide
CID 74232248
{5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methanol
CID 91759816
{5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanol
CID 91772743
cyclopropyl{5-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methanol
CID 91773931
{5-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanol
CID 91781363
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-[(1R)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 100013118
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 100013122
[2-[(S)-cyclopropyl(hydroxy)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
CID 100048750
[2-[(R)-cyclopropyl(hydroxy)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
CID 100048751

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 91766723) is 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCn2nc(C(O)CO)cc2C1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The InChIKey is LVHWMIAXTDBEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-11-16(25)15-9-12-10-22(7-8-23(12)21-15)18(26)6-5-17-19-13-3-1-2-4-14(13)20-17/h1-4,9,16,24-25H,5-8,10-11H2,(H,19,20).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 355.40 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 91766723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).