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

C14H22N2O4 — CID 97018816

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCC(C)c1cc(C(=O)OCC[C@H]2COC(C)(C)O2)n[nH]1
InChIInChI=1S/C14H22N2O4/c1-9(2)11-7-12(16-15-11)13(17)18-6-5-10-8-19-14(3,4)20-10/h7,9-10H,5-6,8H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyKYLOJZJUTFTROE-JTQLQIEISA-N
MW282.34 g/mol
LogP2.23
Rot. Bonds5

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

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate (PubChem CID 97018816) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate
PubChem CID97018816
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCC(C)c1cc(C(=O)OCC[C@H]2COC(C)(C)O2)n[nH]1
InChIInChI=1S/C14H22N2O4/c1-9(2)11-7-12(16-15-11)13(17)18-6-5-10-8-19-14(3,4)20-10/h7,9-10H,5-6,8H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyKYLOJZJUTFTROE-JTQLQIEISA-N
XLogP2.23
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate (CID 97018816) is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate is CC(C)c1cc(C(=O)OCC[C@H]2COC(C)(C)O2)n[nH]1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate?
The InChIKey is KYLOJZJUTFTROE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(2)11-7-12(16-15-11)13(17)18-6-5-10-8-19-14(3,4)20-10/h7,9-10H,5-6,8H2,1-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate?
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 97018816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).