4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide

C18H24N4O4 — CID 99976509

IUPAC4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide
SMILESNC(=O)c1ccc(OCCCN2CCn3nc([C@H](O)CO)cc3C2)cc1
InChIInChI=1S/C18H24N4O4/c19-18(25)13-2-4-15(5-3-13)26-9-1-6-21-7-8-22-14(11-21)10-16(20-22)17(24)12-23/h2-5,10,17,23-24H,1,6-9,11-12H2,(H2,19,25)/t17-/m1/s1
InChIKeyLAVMJBJERRLWET-QGZVFWFLSA-N
MW360.41 g/mol
LogP0.29
Rot. Bonds8

About 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide

4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide (PubChem CID 99976509) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide.

Molecular Properties

Compound Name4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide
PubChem CID99976509
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide
SMILESNC(=O)c1ccc(OCCCN2CCn3nc([C@H](O)CO)cc3C2)cc1
InChIInChI=1S/C18H24N4O4/c19-18(25)13-2-4-15(5-3-13)26-9-1-6-21-7-8-22-14(11-21)10-16(20-22)17(24)12-23/h2-5,10,17,23-24H,1,6-9,11-12H2,(H2,19,25)/t17-/m1/s1
InChIKeyLAVMJBJERRLWET-QGZVFWFLSA-N
XLogP0.29
TPSA113.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-methylsulfanylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90650107
3-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-N,N-dimethylpropane-1-sulfonamide
CID 91779057
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
1-[5-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol
CID 91778778
4-[3-[(9aR)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]propoxy]benzamide
CID 124750090
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide
CID 70763038
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
CID 134700418
4-[3-(3-aminopyrazol-1-yl)propoxy]benzamide
CID 63310936
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide
CID 72862427

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide?
The IUPAC name of 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide (CID 99976509) is 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide.
What is the SMILES notation for 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide?
The canonical SMILES for 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide is NC(=O)c1ccc(OCCCN2CCn3nc([C@H](O)CO)cc3C2)cc1.
What is the InChIKey of 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide?
The InChIKey is LAVMJBJERRLWET-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24N4O4/c19-18(25)13-2-4-15(5-3-13)26-9-1-6-21-7-8-22-14(11-21)10-16(20-22)17(24)12-23/h2-5,10,17,23-24H,1,6-9,11-12H2,(H2,19,25)/t17-/m1/s1.
What are the key properties of 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide?
4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide has a molecular weight of 360.41 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propoxy]benzamide is sourced from PubChem (CID 99976509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).