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

C5H9N3O — CID 58413174

IUPAC4-(2-aminoethyl)-1,2-dihydropyrazol-3-one
SMILESNCCc1c[nH][nH]c1=O
InChIInChI=1S/C5H9N3O/c6-2-1-4-3-7-8-5(4)9/h3H,1-2,6H2,(H2,7,8,9)
InChIKeyZMTDGVQXQIEVRQ-UHFFFAOYSA-N
MW127.15 g/mol
LogP-0.80
Rot. Bonds2

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

4-(2-aminoethyl)-1,2-dihydropyrazol-3-one (PubChem CID 58413174) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1,2-dihydropyrazol-3-one
PubChem CID58413174
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name4-(2-aminoethyl)-1,2-dihydropyrazol-3-one
SMILESNCCc1c[nH][nH]c1=O
InChIInChI=1S/C5H9N3O/c6-2-1-4-3-7-8-5(4)9/h3H,1-2,6H2,(H2,7,8,9)
InChIKeyZMTDGVQXQIEVRQ-UHFFFAOYSA-N
XLogP-0.80
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one (CID 58413174) is 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one is NCCc1c[nH][nH]c1=O.
What is the InChIKey of 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is ZMTDGVQXQIEVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c6-2-1-4-3-7-8-5(4)9/h3H,1-2,6H2,(H2,7,8,9).
What are the key properties of 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 127.15 g/mol, XLogP of -0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 58413174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).