3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole

C12H10ClFN2O — CID 59345329

IUPAC3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESFc1ccc(Cl)cc1-c1n[nH]c2c1CCOC2
InChIInChI=1S/C12H10ClFN2O/c13-7-1-2-10(14)9(5-7)12-8-3-4-17-6-11(8)15-16-12/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyCBPYZFHUBRINSQ-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.94
Rot. Bonds1

About 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole

3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (PubChem CID 59345329) has the molecular formula C12H10ClFN2O and a molecular weight of 252.68 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
PubChem CID59345329
Molecular FormulaC12H10ClFN2O
Molecular Weight252.68 g/mol
Exact Mass252.05
IUPAC Name3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESFc1ccc(Cl)cc1-c1n[nH]c2c1CCOC2
InChIInChI=1S/C12H10ClFN2O/c13-7-1-2-10(14)9(5-7)12-8-3-4-17-6-11(8)15-16-12/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyCBPYZFHUBRINSQ-UHFFFAOYSA-N
XLogP2.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (CID 59345329) is 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is Fc1ccc(Cl)cc1-c1n[nH]c2c1CCOC2.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The InChIKey is CBPYZFHUBRINSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O/c13-7-1-2-10(14)9(5-7)12-8-3-4-17-6-11(8)15-16-12/h1-2,5H,3-4,6H2,(H,15,16).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole has a molecular weight of 252.68 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is sourced from PubChem (CID 59345329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).