5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole

C15H16F2N2O — CID 141430343

IUPAC5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc([C@H]3CCC(F)(F)CO3)[nH]n2)cc1
InChIInChI=1S/C15H16F2N2O/c1-10-2-4-11(5-3-10)12-8-13(19-18-12)14-6-7-15(16,17)9-20-14/h2-5,8,14H,6-7,9H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyZQQMARLWVASIBK-CQSZACIVSA-N
MW278.30 g/mol
LogP3.87
Rot. Bonds2

About 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole

5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole (PubChem CID 141430343) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole
PubChem CID141430343
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc([C@H]3CCC(F)(F)CO3)[nH]n2)cc1
InChIInChI=1S/C15H16F2N2O/c1-10-2-4-11(5-3-10)12-8-13(19-18-12)14-6-7-15(16,17)9-20-14/h2-5,8,14H,6-7,9H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyZQQMARLWVASIBK-CQSZACIVSA-N
XLogP3.87
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole?
The IUPAC name of 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole (CID 141430343) is 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole?
The canonical SMILES for 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole is Cc1ccc(-c2cc([C@H]3CCC(F)(F)CO3)[nH]n2)cc1.
What is the InChIKey of 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole?
The InChIKey is ZQQMARLWVASIBK-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-10-2-4-11(5-3-10)12-8-13(19-18-12)14-6-7-15(16,17)9-20-14/h2-5,8,14H,6-7,9H2,1H3,(H,18,19)/t14-/m1/s1.
What are the key properties of 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole?
5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole has a molecular weight of 278.30 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-5,5-difluorooxan-2-yl]-3-(4-methylphenyl)-1H-pyrazole is sourced from PubChem (CID 141430343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).