2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one

C12H11N3O — CID 123912476

IUPAC2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one
SMILES[C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1
InChIInChI=1S/C12H11N3O/c1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2/h4-8,14H,3H2,1H3
InChIKeyCZDQTMPDAFKXBL-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.41
Rot. Bonds2

About 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one

2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one (PubChem CID 123912476) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one
PubChem CID123912476
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one
SMILES[C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1
InChIInChI=1S/C12H11N3O/c1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2/h4-8,14H,3H2,1H3
InChIKeyCZDQTMPDAFKXBL-UHFFFAOYSA-N
XLogP2.41
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one (CID 123912476) is 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one is [C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1.
What is the InChIKey of 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one?
The InChIKey is CZDQTMPDAFKXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2/h4-8,14H,3H2,1H3.
What are the key properties of 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one?
2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one has a molecular weight of 213.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 123912476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).