4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid

C17H31N3O4 — CID 160906598

IUPAC4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid
SMILESCCCCCCC(C)CCCN.Cn1ncc(C(=O)O)c1C(=O)O
InChIInChI=1S/C11H25N.C6H6N2O4/c1-3-4-5-6-8-11(2)9-7-10-12;1-8-4(6(11)12)3(2-7-8)5(9)10/h11H,3-10,12H2,1-2H3;2H,1H3,(H,9,10)(H,11,12)
InChIKeySQFNALPOUMOQGW-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.15
Rot. Bonds10

About 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid

4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid (PubChem CID 160906598) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid
PubChem CID160906598
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid
SMILESCCCCCCC(C)CCCN.Cn1ncc(C(=O)O)c1C(=O)O
InChIInChI=1S/C11H25N.C6H6N2O4/c1-3-4-5-6-8-11(2)9-7-10-12;1-8-4(6(11)12)3(2-7-8)5(9)10/h11H,3-10,12H2,1-2H3;2H,1H3,(H,9,10)(H,11,12)
InChIKeySQFNALPOUMOQGW-UHFFFAOYSA-N
XLogP3.15
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
4-amino-1-methyl-N-octan-2-ylpyrazole-5-carboxamide
CID 65359456
1-methyl-5-(6-methylheptan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
CID 44823900
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630087
5,9-dimethyloctadecan-1-amine
CID 174923758
5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid
CID 117218926
1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631984
3-methylpentadecan-1-amine
CID 57147657
4-amino-N-hexan-2-yl-1-methylpyrazole-5-carboxamide
CID 65359999
decan-1-amine;2-hydroxypropanoic acid
CID 88700123
1-(1,5-dimethylpyrazol-4-yl)decan-1-ol
CID 79584764

Frequently Asked Questions

What is the IUPAC name of 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid?
The IUPAC name of 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid (CID 160906598) is 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid.
What is the SMILES notation for 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid?
The canonical SMILES for 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid is CCCCCCC(C)CCCN.Cn1ncc(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid?
The InChIKey is SQFNALPOUMOQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N.C6H6N2O4/c1-3-4-5-6-8-11(2)9-7-10-12;1-8-4(6(11)12)3(2-7-8)5(9)10/h11H,3-10,12H2,1-2H3;2H,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid?
4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid is sourced from PubChem (CID 160906598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).