[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate

C19H11ClF3N5O2 — CID 87445335

IUPAC[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate
SMILESO=C(Nc1nccc2ccccc12)Oc1cnn(-c2cccc(Cl)n2)c1C(F)(F)F
InChIInChI=1S/C19H11ClF3N5O2/c20-14-6-3-7-15(26-14)28-16(19(21,22)23)13(10-25-28)30-18(29)27-17-12-5-2-1-4-11(12)8-9-24-17/h1-10H,(H,24,27,29)
InChIKeyOICDJYGPSJSRHT-UHFFFAOYSA-N
MW433.78 g/mol
LogP5.10
Rot. Bonds3

About [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate

[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate (PubChem CID 87445335) has the molecular formula C19H11ClF3N5O2 and a molecular weight of 433.78 g/mol. Its IUPAC name is [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate.

Molecular Properties

Compound Name[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate
PubChem CID87445335
Molecular FormulaC19H11ClF3N5O2
Molecular Weight433.78 g/mol
Exact Mass433.06
IUPAC Name[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate
SMILESO=C(Nc1nccc2ccccc12)Oc1cnn(-c2cccc(Cl)n2)c1C(F)(F)F
InChIInChI=1S/C19H11ClF3N5O2/c20-14-6-3-7-15(26-14)28-16(19(21,22)23)13(10-25-28)30-18(29)27-17-12-5-2-1-4-11(12)8-9-24-17/h1-10H,(H,24,27,29)
InChIKeyOICDJYGPSJSRHT-UHFFFAOYSA-N
XLogP5.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.78
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate?
The IUPAC name of [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate (CID 87445335) is [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate.
What is the SMILES notation for [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate?
The canonical SMILES for [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate is O=C(Nc1nccc2ccccc12)Oc1cnn(-c2cccc(Cl)n2)c1C(F)(F)F.
What is the InChIKey of [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate?
The InChIKey is OICDJYGPSJSRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O2/c20-14-6-3-7-15(26-14)28-16(19(21,22)23)13(10-25-28)30-18(29)27-17-12-5-2-1-4-11(12)8-9-24-17/h1-10H,(H,24,27,29).
What are the key properties of [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate?
[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate has a molecular weight of 433.78 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl] N-isoquinolin-1-ylcarbamate is sourced from PubChem (CID 87445335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).