4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one

C14H25N3O — CID 61271829

IUPAC4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)c1c(N)c(=O)n(C2CCCCCC2)n1C
InChIInChI=1S/C14H25N3O/c1-10(2)13-12(15)14(18)17(16(13)3)11-8-6-4-5-7-9-11/h10-11H,4-9,15H2,1-3H3
InChIKeyUSSNSENZJVTUHZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.79
Rot. Bonds2

About 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one

4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one (PubChem CID 61271829) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one
PubChem CID61271829
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)c1c(N)c(=O)n(C2CCCCCC2)n1C
InChIInChI=1S/C14H25N3O/c1-10(2)13-12(15)14(18)17(16(13)3)11-8-6-4-5-7-9-11/h10-11H,4-9,15H2,1-3H3
InChIKeyUSSNSENZJVTUHZ-UHFFFAOYSA-N
XLogP2.79
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one (CID 61271829) is 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one is CC(C)c1c(N)c(=O)n(C2CCCCCC2)n1C.
What is the InChIKey of 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one?
The InChIKey is USSNSENZJVTUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-10(2)13-12(15)14(18)17(16(13)3)11-8-6-4-5-7-9-11/h10-11H,4-9,15H2,1-3H3.
What are the key properties of 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one?
4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 251.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 61271829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).