4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one

C15H21N3O — CID 63971852

IUPAC4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one
SMILESCC1=NN(Cc2cccc(C)c2)C(=O)C1CCCN
InChIInChI=1S/C15H21N3O/c1-11-5-3-6-13(9-11)10-18-15(19)14(7-4-8-16)12(2)17-18/h3,5-6,9,14H,4,7-8,10,16H2,1-2H3
InChIKeyLAFRRRCKCXCHLM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.07
Rot. Bonds5

About 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one

4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one (PubChem CID 63971852) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one
PubChem CID63971852
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one
SMILESCC1=NN(Cc2cccc(C)c2)C(=O)C1CCCN
InChIInChI=1S/C15H21N3O/c1-11-5-3-6-13(9-11)10-18-15(19)14(7-4-8-16)12(2)17-18/h3,5-6,9,14H,4,7-8,10,16H2,1-2H3
InChIKeyLAFRRRCKCXCHLM-UHFFFAOYSA-N
XLogP2.07
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 63275244
4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 79218895
4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
CID 79219820
2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
CID 83195735
4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one
CID 63972429
2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
CID 63278573
4-(3-aminopropyl)-2-cyclohexyl-5-methyl-4H-pyrazol-3-one
CID 63972052
3-(3-methylphenyl)propan-1-amine
CID 12666388
2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 114802511
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one
CID 173206014
N-[1-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetamide
CID 138056768

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one?
The IUPAC name of 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one (CID 63971852) is 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one?
The canonical SMILES for 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one is CC1=NN(Cc2cccc(C)c2)C(=O)C1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one?
The InChIKey is LAFRRRCKCXCHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-5-3-6-13(9-11)10-18-15(19)14(7-4-8-16)12(2)17-18/h3,5-6,9,14H,4,7-8,10,16H2,1-2H3.
What are the key properties of 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one?
4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one is sourced from PubChem (CID 63971852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).