2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid

C17H23N3O4 — CID 17461527

IUPAC2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid
SMILESCc1ccc(-c2[nH]ncc2CNCC(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H21N3.C2H2O4/c1-11(2)8-16-9-14-10-17-18-15(14)13-6-4-12(3)5-7-13;3-1(4)2(5)6/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,18);(H,3,4)(H,5,6)
InChIKeyRSMWVNFHVMSNEX-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.29
Rot. Bonds5

About 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid

2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid (PubChem CID 17461527) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid
PubChem CID17461527
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid
SMILESCc1ccc(-c2[nH]ncc2CNCC(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H21N3.C2H2O4/c1-11(2)8-16-9-14-10-17-18-15(14)13-6-4-12(3)5-7-13;3-1(4)2(5)6/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,18);(H,3,4)(H,5,6)
InChIKeyRSMWVNFHVMSNEX-UHFFFAOYSA-N
XLogP2.29
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
CID 79484688
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
N-[[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484850
2-methyl-N-[[5-(4-propoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79490650
N-[[5-(4-fluoro-3,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484518
2-ethyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]hexan-1-amine
CID 4213258
N-[[5-(3-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485264
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
N-[[5-(2,3-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485017
2-ethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 115616849
N,N-dimethyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]acetamide
CID 60664694

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid?
The IUPAC name of 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid (CID 17461527) is 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid?
The canonical SMILES for 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid is Cc1ccc(-c2[nH]ncc2CNCC(C)C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid?
The InChIKey is RSMWVNFHVMSNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3.C2H2O4/c1-11(2)8-16-9-14-10-17-18-15(14)13-6-4-12(3)5-7-13;3-1(4)2(5)6/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,18);(H,3,4)(H,5,6).
What are the key properties of 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid?
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid has a molecular weight of 333.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 17461527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).