N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide

C21H19N5O — CID 142445480

IUPACN'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C21H19N5O/c22-21(26-27)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-23-25-17(16)9-10-18(19)24-20/h5-11,27H,1-4H2,(H2,22,26)(H,23,25)
InChIKeyXMNIPNRXKFEPBD-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.75
Rot. Bonds2

About N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide

N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide (PubChem CID 142445480) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide
PubChem CID142445480
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C21H19N5O/c22-21(26-27)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-23-25-17(16)9-10-18(19)24-20/h5-11,27H,1-4H2,(H2,22,26)(H,23,25)
InChIKeyXMNIPNRXKFEPBD-UHFFFAOYSA-N
XLogP3.75
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide (CID 142445480) is N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide is N/C(=N\O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.
What is the InChIKey of N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide?
The InChIKey is XMNIPNRXKFEPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-21(26-27)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-23-25-17(16)9-10-18(19)24-20/h5-11,27H,1-4H2,(H2,22,26)(H,23,25).
What are the key properties of N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide?
N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide has a molecular weight of 357.42 g/mol, XLogP of 3.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide is sourced from PubChem (CID 142445480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).