4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole

C8H8ClN3O — CID 83915920

IUPAC4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole
SMILESCn1nc(N=C=O)c(Cl)c1C1CC1
InChIInChI=1S/C8H8ClN3O/c1-12-7(5-2-3-5)6(9)8(11-12)10-4-13/h5H,2-3H2,1H3
InChIKeyTYZDJEDDAUIDRY-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.92
Rot. Bonds2

About 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole

4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole (PubChem CID 83915920) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole
PubChem CID83915920
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole
SMILESCn1nc(N=C=O)c(Cl)c1C1CC1
InChIInChI=1S/C8H8ClN3O/c1-12-7(5-2-3-5)6(9)8(11-12)10-4-13/h5H,2-3H2,1H3
InChIKeyTYZDJEDDAUIDRY-UHFFFAOYSA-N
XLogP1.92
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.92
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 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole?
The IUPAC name of 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole (CID 83915920) is 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole.
What is the SMILES notation for 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole?
The canonical SMILES for 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole is Cn1nc(N=C=O)c(Cl)c1C1CC1.
What is the InChIKey of 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole?
The InChIKey is TYZDJEDDAUIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-12-7(5-2-3-5)6(9)8(11-12)10-4-13/h5H,2-3H2,1H3.
What are the key properties of 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole?
4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole has a molecular weight of 197.62 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-cyclopropyl-3-isocyanato-1-methylpyrazole is sourced from PubChem (CID 83915920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).