3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine

C14H13FN6S — CID 25204322

IUPAC3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine
SMILESFc1cccc(Nc2nc(-c3cnn(CC4CC4)c3)ns2)n1
InChIInChI=1S/C14H13FN6S/c15-11-2-1-3-12(17-11)18-14-19-13(20-22-14)10-6-16-21(8-10)7-9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H,17,18,19,20)
InChIKeyREUGXUPNAUIYHR-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.09
Rot. Bonds5

About 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine

3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine (PubChem CID 25204322) has the molecular formula C14H13FN6S and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine
PubChem CID25204322
Molecular FormulaC14H13FN6S
Molecular Weight316.37 g/mol
Exact Mass316.09
IUPAC Name3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine
SMILESFc1cccc(Nc2nc(-c3cnn(CC4CC4)c3)ns2)n1
InChIInChI=1S/C14H13FN6S/c15-11-2-1-3-12(17-11)18-14-19-13(20-22-14)10-6-16-21(8-10)7-9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H,17,18,19,20)
InChIKeyREUGXUPNAUIYHR-UHFFFAOYSA-N
XLogP3.09
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine (CID 25204322) is 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine is Fc1cccc(Nc2nc(-c3cnn(CC4CC4)c3)ns2)n1.
What is the InChIKey of 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is REUGXUPNAUIYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6S/c15-11-2-1-3-12(17-11)18-14-19-13(20-22-14)10-6-16-21(8-10)7-9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H,17,18,19,20).
What are the key properties of 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine?
3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 316.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-(6-fluoro-2-pyridinyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 25204322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).