5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole

C13H22N2O2 — CID 54445802

IUPAC5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole
SMILESCCc1[nH]ncc1C1CCOC(C(C)C)OC1
InChIInChI=1S/C13H22N2O2/c1-4-12-11(7-14-15-12)10-5-6-16-13(9(2)3)17-8-10/h7,9-10,13H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyGTVCYCZIEYFMPW-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.47
Rot. Bonds3

About 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole

5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole (PubChem CID 54445802) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole
PubChem CID54445802
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole
SMILESCCc1[nH]ncc1C1CCOC(C(C)C)OC1
InChIInChI=1S/C13H22N2O2/c1-4-12-11(7-14-15-12)10-5-6-16-13(9(2)3)17-8-10/h7,9-10,13H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyGTVCYCZIEYFMPW-UHFFFAOYSA-N
XLogP2.47
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxan-3-yl)-5-propyl-1H-pyrazole
CID 53826315
4-(oxolan-3-yl)-5-propyl-1H-pyrazole
CID 57139432
3-(1-ethylpropyl)-4-[3-(methoxymethoxy)propyl]-1H-pyrazole
CID 69644099
3-isopropyl-4-[3-(methoxymethoxy)propyl]-1H-pyrazole
CID 69644168
4-Methyl-3-(tetrahydro-3-furanyl)-1H-pyrazole
CID 90029563
5-(2-methoxyethyl)-4-propan-2-yl-1H-pyrazole
CID 90690538
5,5-Dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 124178652
1-(5-ethyl-1H-pyrazol-4-yl)propan-2-yl formate
CID 138683202
4-[2-(ethoxymethoxy)ethyl]-5-methyl-1H-pyrazole
CID 144428382
7-methyl-4,5,7,8-tetrahydro-1H-oxepino[4,5-d]pyrazole
CID 149307724
(7R)-7-methyl-4,5,7,8-tetrahydro-1H-oxepino[4,5-d]pyrazole
CID 149307725
Carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 161380834

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole?
The IUPAC name of 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole (CID 54445802) is 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole.
What is the SMILES notation for 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole?
The canonical SMILES for 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole is CCc1[nH]ncc1C1CCOC(C(C)C)OC1.
What is the InChIKey of 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole?
The InChIKey is GTVCYCZIEYFMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-12-11(7-14-15-12)10-5-6-16-13(9(2)3)17-8-10/h7,9-10,13H,4-6,8H2,1-3H3,(H,14,15).
What are the key properties of 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole?
5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole has a molecular weight of 238.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole is sourced from PubChem (CID 54445802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).