1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one

C15H23N3O — CID 70541891

IUPAC1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one
SMILESC=CCc1nn(CC=C)c(N)c1C(=O)CCCCC
InChIInChI=1S/C15H23N3O/c1-4-7-8-10-13(19)14-12(9-5-2)17-18(11-6-3)15(14)16/h5-6H,2-4,7-11,16H2,1H3
InChIKeyIASSNCIJFPZNAZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.14
Rot. Bonds9

About 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one

1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one (PubChem CID 70541891) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one.

Molecular Properties

Compound Name1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one
PubChem CID70541891
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one
SMILESC=CCc1nn(CC=C)c(N)c1C(=O)CCCCC
InChIInChI=1S/C15H23N3O/c1-4-7-8-10-13(19)14-12(9-5-2)17-18(11-6-3)15(14)16/h5-6H,2-4,7-11,16H2,1H3
InChIKeyIASSNCIJFPZNAZ-UHFFFAOYSA-N
XLogP3.14
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one?
The IUPAC name of 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one (CID 70541891) is 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one.
What is the SMILES notation for 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one?
The canonical SMILES for 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one is C=CCc1nn(CC=C)c(N)c1C(=O)CCCCC.
What is the InChIKey of 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one?
The InChIKey is IASSNCIJFPZNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-4-7-8-10-13(19)14-12(9-5-2)17-18(11-6-3)15(14)16/h5-6H,2-4,7-11,16H2,1H3.
What are the key properties of 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one?
1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1,3-bis(prop-2-enyl)pyrazol-4-yl]hexan-1-one is sourced from PubChem (CID 70541891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).