1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine

C15H22ClN5O — CID 70727303

IUPAC1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CCCCC(N)C2)no1
InChIInChI=1S/C15H22ClN5O/c1-10-7-13(19-22-10)14-12(15(16)20(2)18-14)9-21-6-4-3-5-11(17)8-21/h7,11H,3-6,8-9,17H2,1-2H3
InChIKeyRWNPKFCBLLJJGW-UHFFFAOYSA-N
MW323.83 g/mol
LogP2.35
Rot. Bonds3

About 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine

1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine (PubChem CID 70727303) has the molecular formula C15H22ClN5O and a molecular weight of 323.83 g/mol. Its IUPAC name is 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine.

Molecular Properties

Compound Name1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine
PubChem CID70727303
Molecular FormulaC15H22ClN5O
Molecular Weight323.83 g/mol
Exact Mass323.15
IUPAC Name1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CCCCC(N)C2)no1
InChIInChI=1S/C15H22ClN5O/c1-10-7-13(19-22-10)14-12(15(16)20(2)18-14)9-21-6-4-3-5-11(17)8-21/h7,11H,3-6,8-9,17H2,1-2H3
InChIKeyRWNPKFCBLLJJGW-UHFFFAOYSA-N
XLogP2.35
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine?
The IUPAC name of 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine (CID 70727303) is 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine.
What is the SMILES notation for 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine?
The canonical SMILES for 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine is Cc1cc(-c2nn(C)c(Cl)c2CN2CCCCC(N)C2)no1.
What is the InChIKey of 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine?
The InChIKey is RWNPKFCBLLJJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O/c1-10-7-13(19-22-10)14-12(15(16)20(2)18-14)9-21-6-4-3-5-11(17)8-21/h7,11H,3-6,8-9,17H2,1-2H3.
What are the key properties of 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine?
1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine has a molecular weight of 323.83 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]azepan-3-amine is sourced from PubChem (CID 70727303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).