1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole

C11H13N3O — CID 84777317

IUPAC1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole
SMILESO=C=NC1(c2ccnn2CC2CC2)CC1
InChIInChI=1S/C11H13N3O/c15-8-12-11(4-5-11)10-3-6-13-14(10)7-9-1-2-9/h3,6,9H,1-2,4-5,7H2
InChIKeyUVCDBUDYGKMKGC-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.62
Rot. Bonds4

About 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole

1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole (PubChem CID 84777317) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole
PubChem CID84777317
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole
SMILESO=C=NC1(c2ccnn2CC2CC2)CC1
InChIInChI=1S/C11H13N3O/c15-8-12-11(4-5-11)10-3-6-13-14(10)7-9-1-2-9/h3,6,9H,1-2,4-5,7H2
InChIKeyUVCDBUDYGKMKGC-UHFFFAOYSA-N
XLogP1.62
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.62
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'}

Analyze 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole?
The IUPAC name of 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole (CID 84777317) is 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole?
The canonical SMILES for 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole is O=C=NC1(c2ccnn2CC2CC2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole?
The InChIKey is UVCDBUDYGKMKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c15-8-12-11(4-5-11)10-3-6-13-14(10)7-9-1-2-9/h3,6,9H,1-2,4-5,7H2.
What are the key properties of 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole?
1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole has a molecular weight of 203.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-(1-isocyanatocyclopropyl)pyrazole is sourced from PubChem (CID 84777317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).