benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium

C16H13N3OY-2 — CID 162454004

IUPACbenzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium
SMILESO=[C-]Nc1cccc(-c2ccn[nH]2)c1.[Y].[c-]1ccccc1
InChIInChI=1S/C10H8N3O.C6H5.Y/c14-7-11-9-3-1-2-8(6-9)10-4-5-12-13-10;1-2-4-6-5-3-1;/h1-6H,(H,11,14)(H,12,13);1-5H;/q2*-1;
InChIKeyLDNUEJNKFKWWFN-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.04
Rot. Bonds3

About benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium

benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium (PubChem CID 162454004) has the molecular formula C16H13N3OY-2 and a molecular weight of 352.21 g/mol. Its IUPAC name is benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium.

Molecular Properties

Compound Namebenzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium
PubChem CID162454004
Molecular FormulaC16H13N3OY-2
Molecular Weight352.21 g/mol
Exact Mass352.01
IUPAC Namebenzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium
SMILESO=[C-]Nc1cccc(-c2ccn[nH]2)c1.[Y].[c-]1ccccc1
InChIInChI=1S/C10H8N3O.C6H5.Y/c14-7-11-9-3-1-2-8(6-9)10-4-5-12-13-10;1-2-4-6-5-3-1;/h1-6H,(H,11,14)(H,12,13);1-5H;/q2*-1;
InChIKeyLDNUEJNKFKWWFN-UHFFFAOYSA-N
XLogP3.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 60969581
N-tert-butyl-3-(1H-pyrazol-5-yl)aniline
CID 58709859
N-[3-(1H-pyrazol-5-yl)phenyl]ethanesulfonamide
CID 60748747
N-[(2,6-dichlorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745380
2-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]propane-2-sulfonamide
CID 55231822
2-amino-4-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]pentanamide
CID 43711252
N-[3-(1H-pyrazol-5-yl)phenyl]furan-2-carboxamide
CID 37044226
N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide
CID 79157648
2-cyclopropyl-N-[3-(1H-pyrazol-5-yl)phenyl]acetamide
CID 37044565
2-[[3-(1H-pyrazol-5-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340828
N-(2-methylpropyl)-3-(1H-pyrazol-5-yl)aniline
CID 43745359
N-[3-(1H-pyrazol-5-yl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 43711254

Frequently Asked Questions

What is the IUPAC name of benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium?
The IUPAC name of benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium (CID 162454004) is benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium.
What is the SMILES notation for benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium?
The canonical SMILES for benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium is O=[C-]Nc1cccc(-c2ccn[nH]2)c1.[Y].[c-]1ccccc1.
What is the InChIKey of benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium?
The InChIKey is LDNUEJNKFKWWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N3O.C6H5.Y/c14-7-11-9-3-1-2-8(6-9)10-4-5-12-13-10;1-2-4-6-5-3-1;/h1-6H,(H,11,14)(H,12,13);1-5H;/q2*-1;.
What are the key properties of benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium?
benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium has a molecular weight of 352.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[3-(1H-pyrazol-5-yl)anilino]methanone;yttrium is sourced from PubChem (CID 162454004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).