5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole

C19H24N2O4 — CID 101385391

IUPAC5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H](c2cc(-c3ccccc3)n[nH]2)O1
InChIInChI=1S/C19H24N2O4/c1-18(2)22-11-15(23-18)17-16(24-19(3,4)25-17)14-10-13(20-21-14)12-8-6-5-7-9-12/h5-10,15-17H,11H2,1-4H3,(H,20,21)/t15-,16-,17-/m1/s1
InChIKeyVELOTPOBPQOBTQ-BRWVUGGUSA-N
MW344.41 g/mol
LogP3.42
Rot. Bonds3

About 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole

5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole (PubChem CID 101385391) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole
PubChem CID101385391
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H](c2cc(-c3ccccc3)n[nH]2)O1
InChIInChI=1S/C19H24N2O4/c1-18(2)22-11-15(23-18)17-16(24-19(3,4)25-17)14-10-13(20-21-14)12-8-6-5-7-9-12/h5-10,15-17H,11H2,1-4H3,(H,20,21)/t15-,16-,17-/m1/s1
InChIKeyVELOTPOBPQOBTQ-BRWVUGGUSA-N
XLogP3.42
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole?
The IUPAC name of 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole (CID 101385391) is 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole is CC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H](c2cc(-c3ccccc3)n[nH]2)O1.
What is the InChIKey of 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole?
The InChIKey is VELOTPOBPQOBTQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-18(2)22-11-15(23-18)17-16(24-19(3,4)25-17)14-10-13(20-21-14)12-8-6-5-7-9-12/h5-10,15-17H,11H2,1-4H3,(H,20,21)/t15-,16-,17-/m1/s1.
What are the key properties of 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole?
5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole has a molecular weight of 344.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1H-pyrazole is sourced from PubChem (CID 101385391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).