[5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone

C11H16BrN3O2 — CID 114670126

IUPAC[5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)C1CCC(CN)O1
InChIInChI=1S/C11H16BrN3O2/c1-2-15-10(8(12)6-14-15)11(16)9-4-3-7(5-13)17-9/h6-7,9H,2-5,13H2,1H3
InChIKeyATBBMSOBGBSQJO-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.35
Rot. Bonds4

About [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone

[5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone (PubChem CID 114670126) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
PubChem CID114670126
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name[5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)C1CCC(CN)O1
InChIInChI=1S/C11H16BrN3O2/c1-2-15-10(8(12)6-14-15)11(16)9-4-3-7(5-13)17-9/h6-7,9H,2-5,13H2,1H3
InChIKeyATBBMSOBGBSQJO-UHFFFAOYSA-N
XLogP1.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(aminomethyl)oxolan-2-yl]-(1-ethylpyrazol-4-yl)methanone
CID 116589035
(2S,5R)-5-(aminomethyl)-N-(1-ethylindazol-6-yl)oxolane-2-carboxamide
CID 120790106
1-[5-(aminomethyl)oxolan-2-yl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 116589294
(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
CID 115804718
[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114668071
[5-(aminomethyl)oxolan-2-yl]-(3-bromothiophen-2-yl)methanone
CID 116589114
4-bromo-1-ethyl-N-(oxolan-2-ylmethyl)pyrazole-5-carboxamide
CID 19476591
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734
(2S,5R)-5-(aminomethyl)-N-(2-methylpyrazol-3-yl)oxolane-2-carboxamide
CID 120786012
(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105130147
1-(4-bromo-1-ethylpyrazol-5-yl)-2-methoxyethanone
CID 114639502
(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone
CID 115804474

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The IUPAC name of [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone (CID 114670126) is [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone.
What is the SMILES notation for [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The canonical SMILES for [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone is CCn1ncc(Br)c1C(=O)C1CCC(CN)O1.
What is the InChIKey of [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The InChIKey is ATBBMSOBGBSQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-2-15-10(8(12)6-14-15)11(16)9-4-3-7(5-13)17-9/h6-7,9H,2-5,13H2,1H3.
What are the key properties of [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone?
[5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone has a molecular weight of 302.17 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)oxolan-2-yl]-(4-bromo-1-ethylpyrazol-5-yl)methanone is sourced from PubChem (CID 114670126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).