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

C8H12N2O2 — CID 139329354

IUPAC5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole
SMILESCC1(C)OC[C@H](c2ccn[nH]2)O1
InChIInChI=1S/C8H12N2O2/c1-8(2)11-5-7(12-8)6-3-4-9-10-6/h3-4,7H,5H2,1-2H3,(H,9,10)/t7-/m1/s1
InChIKeyDCGDGELQKHMXJD-SSDOTTSWSA-N
MW168.20 g/mol
LogP1.23
Rot. Bonds1

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

5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole (PubChem CID 139329354) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole
PubChem CID139329354
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole
SMILESCC1(C)OC[C@H](c2ccn[nH]2)O1
InChIInChI=1S/C8H12N2O2/c1-8(2)11-5-7(12-8)6-3-4-9-10-6/h3-4,7H,5H2,1-2H3,(H,9,10)/t7-/m1/s1
InChIKeyDCGDGELQKHMXJD-SSDOTTSWSA-N
XLogP1.23
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole?
The IUPAC name of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole (CID 139329354) is 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole.
What is the SMILES notation for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole?
The canonical SMILES for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole is CC1(C)OC[C@H](c2ccn[nH]2)O1.
What is the InChIKey of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole?
The InChIKey is DCGDGELQKHMXJD-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2)11-5-7(12-8)6-3-4-9-10-6/h3-4,7H,5H2,1-2H3,(H,9,10)/t7-/m1/s1.
What are the key properties of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole?
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole has a molecular weight of 168.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-pyrazole is sourced from PubChem (CID 139329354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).