1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium

C13H16N3Y- — CID 176600378

IUPAC1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium
SMILESCC(C)c1[c-]cc(Nc2ccn(C)n2)cc1.[Y]
InChIInChI=1S/C13H16N3.Y/c1-10(2)11-4-6-12(7-5-11)14-13-8-9-16(3)15-13;/h4,6-10H,1-3H3,(H,14,15);/q-1;
InChIKeyXZGYVMNVIYAINY-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.08
Rot. Bonds3

About 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium

1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium (PubChem CID 176600378) has the molecular formula C13H16N3Y- and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium.

Molecular Properties

Compound Name1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium
PubChem CID176600378
Molecular FormulaC13H16N3Y-
Molecular Weight303.20 g/mol
Exact Mass303.04
IUPAC Name1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium
SMILESCC(C)c1[c-]cc(Nc2ccn(C)n2)cc1.[Y]
InChIInChI=1S/C13H16N3.Y/c1-10(2)11-4-6-12(7-5-11)14-13-8-9-16(3)15-13;/h4,6-10H,1-3H3,(H,14,15);/q-1;
InChIKeyXZGYVMNVIYAINY-UHFFFAOYSA-N
XLogP3.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70214179
1-(2-Fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70216304
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine
CID 135232912
1-(4-Ethyl-3-fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 135232950
1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine
CID 143518768
1-(3-Fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 143818136
N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine
CID 177342696
[(2Z)-1-(5-aminopyrazol-1-yl)-2,4-dimethylpenta-2,4-dienylidene]tungsten
CID 21337557
1-Cyclohexa-1,5-dien-1-ylpyrazol-3-amine
CID 53400251
1-methyl-N-(3-methylbutyl)-1H-pyrazol-3-amine
CID 60810127
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-amine
CID 67934717

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium?
The IUPAC name of 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium (CID 176600378) is 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium.
What is the SMILES notation for 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium?
The canonical SMILES for 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium is CC(C)c1[c-]cc(Nc2ccn(C)n2)cc1.[Y].
What is the InChIKey of 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium?
The InChIKey is XZGYVMNVIYAINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3.Y/c1-10(2)11-4-6-12(7-5-11)14-13-8-9-16(3)15-13;/h4,6-10H,1-3H3,(H,14,15);/q-1;.
What are the key properties of 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium?
1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium has a molecular weight of 303.20 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-propan-2-ylbenzene-5-id-1-yl)pyrazol-3-amine;yttrium is sourced from PubChem (CID 176600378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).