4-amino-5-butyl-1,2-dihydropyrazol-3-one

C7H13N3O — CID 45121269

IUPAC4-amino-5-butyl-1,2-dihydropyrazol-3-one
SMILESCCCCc1[nH][nH]c(=O)c1N
InChIInChI=1S/C7H13N3O/c1-2-3-4-5-6(8)7(11)10-9-5/h2-4,8H2,1H3,(H2,9,10,11)
InChIKeyBBXCRUBYJSERFB-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.63
Rot. Bonds3

About 4-amino-5-butyl-1,2-dihydropyrazol-3-one

4-amino-5-butyl-1,2-dihydropyrazol-3-one (PubChem CID 45121269) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-amino-5-butyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-butyl-1,2-dihydropyrazol-3-one
PubChem CID45121269
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name4-amino-5-butyl-1,2-dihydropyrazol-3-one
SMILESCCCCc1[nH][nH]c(=O)c1N
InChIInChI=1S/C7H13N3O/c1-2-3-4-5-6(8)7(11)10-9-5/h2-4,8H2,1H3,(H2,9,10,11)
InChIKeyBBXCRUBYJSERFB-UHFFFAOYSA-N
XLogP0.63
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-butyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-amino-5-butyl-1,2-dihydropyrazol-3-one (CID 45121269) is 4-amino-5-butyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-amino-5-butyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-amino-5-butyl-1,2-dihydropyrazol-3-one is CCCCc1[nH][nH]c(=O)c1N.
What is the InChIKey of 4-amino-5-butyl-1,2-dihydropyrazol-3-one?
The InChIKey is BBXCRUBYJSERFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-2-3-4-5-6(8)7(11)10-9-5/h2-4,8H2,1H3,(H2,9,10,11).
What are the key properties of 4-amino-5-butyl-1,2-dihydropyrazol-3-one?
4-amino-5-butyl-1,2-dihydropyrazol-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-butyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 45121269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).