[4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone

C13H20ClN3O2 — CID 114670803

IUPAC[4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Cl)c1C(=O)C1(CN)CCOCC1
InChIInChI=1S/C13H20ClN3O2/c1-2-5-17-11(10(14)8-16-17)12(18)13(9-15)3-6-19-7-4-13/h8H,2-7,9,15H2,1H3
InChIKeyRVGBYIQNYAPNIF-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.88
Rot. Bonds5

About [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone

[4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone (PubChem CID 114670803) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone
PubChem CID114670803
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name[4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Cl)c1C(=O)C1(CN)CCOCC1
InChIInChI=1S/C13H20ClN3O2/c1-2-5-17-11(10(14)8-16-17)12(18)13(9-15)3-6-19-7-4-13/h8H,2-7,9,15H2,1H3
InChIKeyRVGBYIQNYAPNIF-UHFFFAOYSA-N
XLogP1.88
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(aminomethyl)cyclobutyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114670668
[1-(aminomethyl)cyclohexyl]-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114670686
3-amino-1-(4-chloro-1-propylpyrazol-5-yl)propan-1-one
CID 114668210
2-[1-(aminomethyl)cyclohexyl]-1-(4-chloro-1-propylpyrazol-5-yl)ethanone
CID 114671327
(4-chloro-1-propylpyrazol-5-yl)-(3-methylpiperidin-3-yl)methanone
CID 114669182
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one
CID 114668173
1-(4-chloro-1-propylpyrazol-5-yl)butan-1-one
CID 114639264
5-amino-1-(4-chloro-1-propylpyrazol-5-yl)-2-methylpentan-1-one
CID 114671285
2-(aminomethyl)-1-(4-chloro-1-propylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669398
(1-aminocyclobutyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670583
(4-chloro-1-propylpyrazol-5-yl)-(1-methylpyrazol-4-yl)methanone
CID 114640551
(4-chloro-1-propylpyrazol-5-yl)-(5-methylpyrimidin-2-yl)methanone
CID 114642103

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone (CID 114670803) is [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone is CCCn1ncc(Cl)c1C(=O)C1(CN)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone?
The InChIKey is RVGBYIQNYAPNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-2-5-17-11(10(14)8-16-17)12(18)13(9-15)3-6-19-7-4-13/h8H,2-7,9,15H2,1H3.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone?
[4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone has a molecular weight of 285.77 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-(4-chloro-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 114670803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).