1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid

C14H18N4O4 — CID 156587705

IUPAC1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1CCCCn1nc(C(=O)O)cc1C
InChIInChI=1S/C14H18N4O4/c1-9-7-11(13(19)20)15-17(9)5-3-4-6-18-10(2)8-12(16-18)14(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySEQYPSKIZCLTNJ-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.57
Rot. Bonds7

About 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid

1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 156587705) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID156587705
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1CCCCn1nc(C(=O)O)cc1C
InChIInChI=1S/C14H18N4O4/c1-9-7-11(13(19)20)15-17(9)5-3-4-6-18-10(2)8-12(16-18)14(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySEQYPSKIZCLTNJ-UHFFFAOYSA-N
XLogP1.57
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid (CID 156587705) is 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1CCCCn1nc(C(=O)O)cc1C.
What is the InChIKey of 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is SEQYPSKIZCLTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9-7-11(13(19)20)15-17(9)5-3-4-6-18-10(2)8-12(16-18)14(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid?
1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-carboxy-5-methylpyrazol-1-yl)butyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 156587705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).