4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline

C15H13FN4OS — CID 157047092

IUPAC4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline
SMILESNc1ccc(Oc2nc(-c3cnn(C4CC4)c3)cs2)cc1F
InChIInChI=1S/C15H13FN4OS/c16-12-5-11(3-4-13(12)17)21-15-19-14(8-22-15)9-6-18-20(7-9)10-1-2-10/h3-8,10H,1-2,17H2
InChIKeyGTLNVCDSBALVMN-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.86
Rot. Bonds4

About 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline

4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline (PubChem CID 157047092) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline.

Molecular Properties

Compound Name4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline
PubChem CID157047092
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline
SMILESNc1ccc(Oc2nc(-c3cnn(C4CC4)c3)cs2)cc1F
InChIInChI=1S/C15H13FN4OS/c16-12-5-11(3-4-13(12)17)21-15-19-14(8-22-15)9-6-18-20(7-9)10-1-2-10/h3-8,10H,1-2,17H2
InChIKeyGTLNVCDSBALVMN-UHFFFAOYSA-N
XLogP3.86
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline?
The IUPAC name of 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline (CID 157047092) is 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline.
What is the SMILES notation for 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline?
The canonical SMILES for 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline is Nc1ccc(Oc2nc(-c3cnn(C4CC4)c3)cs2)cc1F.
What is the InChIKey of 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline?
The InChIKey is GTLNVCDSBALVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c16-12-5-11(3-4-13(12)17)21-15-19-14(8-22-15)9-6-18-20(7-9)10-1-2-10/h3-8,10H,1-2,17H2.
What are the key properties of 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline?
4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline has a molecular weight of 316.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroaniline is sourced from PubChem (CID 157047092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).