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

C16H22N4O4 — CID 131986585

IUPAC4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
SMILESCCn1nc(C)c(CCCCn2nc(C)cc2C(=O)O)c1C(=O)O
InChIInChI=1S/C16H22N4O4/c1-4-19-14(16(23)24)12(11(3)18-19)7-5-6-8-20-13(15(21)22)9-10(2)17-20/h9H,4-8H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyIDNUMTJLIBBLGM-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.14
Rot. Bonds8

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

4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid (PubChem CID 131986585) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
PubChem CID131986585
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
SMILESCCn1nc(C)c(CCCCn2nc(C)cc2C(=O)O)c1C(=O)O
InChIInChI=1S/C16H22N4O4/c1-4-19-14(16(23)24)12(11(3)18-19)7-5-6-8-20-13(15(21)22)9-10(2)17-20/h9H,4-8H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyIDNUMTJLIBBLGM-UHFFFAOYSA-N
XLogP2.14
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.14
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 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid (CID 131986585) is 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid is CCn1nc(C)c(CCCCn2nc(C)cc2C(=O)O)c1C(=O)O.
What is the InChIKey of 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The InChIKey is IDNUMTJLIBBLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-4-19-14(16(23)24)12(11(3)18-19)7-5-6-8-20-13(15(21)22)9-10(2)17-20/h9H,4-8H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 131986585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).