5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride

C4H9Cl2N3O — CID 16807502

IUPAC5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride
SMILESCl.Cl.NCc1cc(=O)[nH][nH]1
InChIInChI=1S/C4H7N3O.2ClH/c5-2-3-1-4(8)7-6-3;;/h1H,2,5H2,(H2,6,7,8);2*1H
InChIKeyPJVDRSABYKWWPV-UHFFFAOYSA-N
MW186.04 g/mol
LogP0.01
Rot. Bonds1

About 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride

5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride (PubChem CID 16807502) has the molecular formula C4H9Cl2N3O and a molecular weight of 186.04 g/mol. Its IUPAC name is 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride
PubChem CID16807502
Molecular FormulaC4H9Cl2N3O
Molecular Weight186.04 g/mol
Exact Mass185.01
IUPAC Name5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride
SMILESCl.Cl.NCc1cc(=O)[nH][nH]1
InChIInChI=1S/C4H7N3O.2ClH/c5-2-3-1-4(8)7-6-3;;/h1H,2,5H2,(H2,6,7,8);2*1H
InChIKeyPJVDRSABYKWWPV-UHFFFAOYSA-N
XLogP0.01
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.04
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride (CID 16807502) is 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride is Cl.Cl.NCc1cc(=O)[nH][nH]1.
What is the InChIKey of 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride?
The InChIKey is PJVDRSABYKWWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O.2ClH/c5-2-3-1-4(8)7-6-3;;/h1H,2,5H2,(H2,6,7,8);2*1H.
What are the key properties of 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride?
5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride has a molecular weight of 186.04 g/mol, XLogP of 0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1,2-dihydropyrazol-3-one;dihydrochloride is sourced from PubChem (CID 16807502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).