5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

C15H29N5 — CID 66027942

IUPAC5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCCN2CCCCCC2)c1N
InChIInChI=1S/C15H29N5/c1-12(2)20-15(14(16)13(3)18-20)17-8-11-19-9-6-4-5-7-10-19/h12,17H,4-11,16H2,1-3H3
InChIKeyCADICTQONQJSJC-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.64
Rot. Bonds5

About 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (PubChem CID 66027942) has the molecular formula C15H29N5 and a molecular weight of 279.43 g/mol. Its IUPAC name is 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
PubChem CID66027942
Molecular FormulaC15H29N5
Molecular Weight279.43 g/mol
Exact Mass279.24
IUPAC Name5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCCN2CCCCCC2)c1N
InChIInChI=1S/C15H29N5/c1-12(2)20-15(14(16)13(3)18-20)17-8-11-19-9-6-4-5-7-10-19/h12,17H,4-11,16H2,1-3H3
InChIKeyCADICTQONQJSJC-UHFFFAOYSA-N
XLogP2.64
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (CID 66027942) is 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is Cc1nn(C(C)C)c(NCCN2CCCCCC2)c1N.
What is the InChIKey of 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is CADICTQONQJSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5/c1-12(2)20-15(14(16)13(3)18-20)17-8-11-19-9-6-4-5-7-10-19/h12,17H,4-11,16H2,1-3H3.
What are the key properties of 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 279.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 66027942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).