4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one

C9H17N3O — CID 63972441

IUPAC4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one
SMILESCC(C)C1=NNC(=O)C1CCCN
InChIInChI=1S/C9H17N3O/c1-6(2)8-7(4-3-5-10)9(13)12-11-8/h6-7H,3-5,10H2,1-2H3,(H,12,13)
InChIKeyNTMXMIKKDIEIMZ-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.48
Rot. Bonds4

About 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one

4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one (PubChem CID 63972441) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one
PubChem CID63972441
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one
SMILESCC(C)C1=NNC(=O)C1CCCN
InChIInChI=1S/C9H17N3O/c1-6(2)8-7(4-3-5-10)9(13)12-11-8/h6-7H,3-5,10H2,1-2H3,(H,12,13)
InChIKeyNTMXMIKKDIEIMZ-UHFFFAOYSA-N
XLogP0.48
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-3-tert-butyl-1,4-dihydropyrazol-5-one
CID 63972440
4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one
CID 79822578
(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102389498
3-(3-aminopropyl)-6-methylpiperidin-2-one
CID 170552046
4-(3-aminopropyl)-5-methyl-2-(3-methylbutyl)-4H-pyrazol-3-one
CID 63972248
(4S)-3-(methoxymethyl)-4-pentyl-1,4-dihydropyrazol-5-one
CID 98106775
2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide
CID 177167010
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one
CID 67712168
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
2-methyl-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanehydrazide
CID 3797573
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019041

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one (CID 63972441) is 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one is CC(C)C1=NNC(=O)C1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one?
The InChIKey is NTMXMIKKDIEIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(2)8-7(4-3-5-10)9(13)12-11-8/h6-7H,3-5,10H2,1-2H3,(H,12,13).
What are the key properties of 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one?
4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one has a molecular weight of 183.25 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-propan-2-yl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 63972441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).