4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one

C9H18N4O — CID 79218744

IUPAC4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(CCN(C)C)C(=O)C1CN
InChIInChI=1S/C9H18N4O/c1-7-8(6-10)9(14)13(11-7)5-4-12(2)3/h8H,4-6,10H2,1-3H3
InChIKeyNPJFSERBLGRVLR-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.66
Rot. Bonds4

About 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one

4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 79218744) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one
PubChem CID79218744
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(CCN(C)C)C(=O)C1CN
InChIInChI=1S/C9H18N4O/c1-7-8(6-10)9(14)13(11-7)5-4-12(2)3/h8H,4-6,10H2,1-3H3
InChIKeyNPJFSERBLGRVLR-UHFFFAOYSA-N
XLogP-0.66
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one (CID 79218744) is 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(CCN(C)C)C(=O)C1CN.
What is the InChIKey of 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is NPJFSERBLGRVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-7-8(6-10)9(14)13(11-7)5-4-12(2)3/h8H,4-6,10H2,1-3H3.
What are the key properties of 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one?
4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 198.27 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[2-(dimethylamino)ethyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 79218744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).