4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one

C7H13N3O2 — CID 17390072

IUPAC4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
SMILESCOCc1[nH][nH]c(=O)c1CCN
InChIInChI=1S/C7H13N3O2/c1-12-4-6-5(2-3-8)7(11)10-9-6/h2-4,8H2,1H3,(H2,9,10,11)
InChIKeyAIVXXHCTAXATSM-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.65
Rot. Bonds4

About 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one

4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one (PubChem CID 17390072) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
PubChem CID17390072
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
SMILESCOCc1[nH][nH]c(=O)c1CCN
InChIInChI=1S/C7H13N3O2/c1-12-4-6-5(2-3-8)7(11)10-9-6/h2-4,8H2,1H3,(H2,9,10,11)
InChIKeyAIVXXHCTAXATSM-UHFFFAOYSA-N
XLogP-0.65
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one (CID 17390072) is 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one is COCc1[nH][nH]c(=O)c1CCN.
What is the InChIKey of 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is AIVXXHCTAXATSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-12-4-6-5(2-3-8)7(11)10-9-6/h2-4,8H2,1H3,(H2,9,10,11).
What are the key properties of 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-(methoxymethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 17390072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).