1-(1-isocyanoethyl)-4-propan-2-ylpyrazole

C9H13N3 — CID 170516524

IUPAC1-(1-isocyanoethyl)-4-propan-2-ylpyrazole
SMILES[C-]#[N+]C(C)n1cc(C(C)C)cn1
InChIInChI=1S/C9H13N3/c1-7(2)9-5-11-12(6-9)8(3)10-4/h5-8H,1-3H3
InChIKeyNIKWEBSXTJHBCS-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.44
Rot. Bonds2

About 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole

1-(1-isocyanoethyl)-4-propan-2-ylpyrazole (PubChem CID 170516524) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-(1-isocyanoethyl)-4-propan-2-ylpyrazole
PubChem CID170516524
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-(1-isocyanoethyl)-4-propan-2-ylpyrazole
SMILES[C-]#[N+]C(C)n1cc(C(C)C)cn1
InChIInChI=1S/C9H13N3/c1-7(2)9-5-11-12(6-9)8(3)10-4/h5-8H,1-3H3
InChIKeyNIKWEBSXTJHBCS-UHFFFAOYSA-N
XLogP2.44
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole?
The IUPAC name of 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole (CID 170516524) is 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole?
The canonical SMILES for 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole is [C-]#[N+]C(C)n1cc(C(C)C)cn1.
What is the InChIKey of 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole?
The InChIKey is NIKWEBSXTJHBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-7(2)9-5-11-12(6-9)8(3)10-4/h5-8H,1-3H3.
What are the key properties of 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole?
1-(1-isocyanoethyl)-4-propan-2-ylpyrazole has a molecular weight of 163.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanoethyl)-4-propan-2-ylpyrazole is sourced from PubChem (CID 170516524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).