[hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol

C10H17N5O2 — CID 176921048

IUPAC[hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol
SMILES[H]/N=C/N1CCCn2nc(C(O)N(C)O)cc2C1
InChIInChI=1S/C10H17N5O2/c1-13(17)10(16)9-5-8-6-14(7-11)3-2-4-15(8)12-9/h5,7,10-11,16-17H,2-4,6H2,1H3/b11-7+
InChIKeyHSEMVXLHMGTYFG-YRNVUSSQSA-N
MW239.28 g/mol
LogP0.01
Rot. Bonds3

About [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol

[hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol (PubChem CID 176921048) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol.

Molecular Properties

Compound Name[hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol
PubChem CID176921048
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name[hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol
SMILES[H]/N=C/N1CCCn2nc(C(O)N(C)O)cc2C1
InChIInChI=1S/C10H17N5O2/c1-13(17)10(16)9-5-8-6-14(7-11)3-2-4-15(8)12-9/h5,7,10-11,16-17H,2-4,6H2,1H3/b11-7+
InChIKeyHSEMVXLHMGTYFG-YRNVUSSQSA-N
XLogP0.01
TPSA88.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
CID 144720889
(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158098858
2-(dimethylamino)-1-[5-(1H-imidazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol
CID 90653916
1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 90653418
1-[2-[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]pyridin-2-one
CID 91788695
4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethanediol
CID 167041231
1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione
CID 91780530
2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene
CID 144720743
phenyl-[5-[(E)-3-phenylprop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650546
4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 90648288
(E)-1-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylprop-2-en-1-one
CID 99974056
1-[5-[[4-(N-methylanilino)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90648479

Frequently Asked Questions

What is the IUPAC name of [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol?
The IUPAC name of [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol (CID 176921048) is [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol.
What is the SMILES notation for [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol?
The canonical SMILES for [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol is [H]/N=C/N1CCCn2nc(C(O)N(C)O)cc2C1.
What is the InChIKey of [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol?
The InChIKey is HSEMVXLHMGTYFG-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-13(17)10(16)9-5-8-6-14(7-11)3-2-4-15(8)12-9/h5,7,10-11,16-17H,2-4,6H2,1H3/b11-7+.
What are the key properties of [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol?
[hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol has a molecular weight of 239.28 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(methyl)amino]-(5-methanimidoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanol is sourced from PubChem (CID 176921048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).