1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole

C12H17N3O — CID 84786890

IUPAC1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole
SMILESCCn1nccc1C1(N=C=O)CCCCC1
InChIInChI=1S/C12H17N3O/c1-2-15-11(6-9-14-15)12(13-10-16)7-4-3-5-8-12/h6,9H,2-5,7-8H2,1H3
InChIKeyFHXBDQWQAUYISO-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.40
Rot. Bonds3

About 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole

1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole (PubChem CID 84786890) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole
PubChem CID84786890
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole
SMILESCCn1nccc1C1(N=C=O)CCCCC1
InChIInChI=1S/C12H17N3O/c1-2-15-11(6-9-14-15)12(13-10-16)7-4-3-5-8-12/h6,9H,2-5,7-8H2,1H3
InChIKeyFHXBDQWQAUYISO-UHFFFAOYSA-N
XLogP2.40
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole?
The IUPAC name of 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole (CID 84786890) is 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole?
The canonical SMILES for 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole is CCn1nccc1C1(N=C=O)CCCCC1.
What is the InChIKey of 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole?
The InChIKey is FHXBDQWQAUYISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-15-11(6-9-14-15)12(13-10-16)7-4-3-5-8-12/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole?
1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole has a molecular weight of 219.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(1-isocyanatocyclohexyl)pyrazole is sourced from PubChem (CID 84786890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).