2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid

C20H17N5O3 — CID 135355372

IUPAC2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C20H17N5O3/c1-23-12-17(16(7-19(23)26)13-8-21-24(2)10-13)14-9-22-25(11-14)18-6-4-3-5-15(18)20(27)28/h3-12H,1-2H3,(H,27,28)
InChIKeyVKVCLRCBUDLSCW-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid

2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid (PubChem CID 135355372) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
PubChem CID135355372
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C20H17N5O3/c1-23-12-17(16(7-19(23)26)13-8-21-24(2)10-13)14-9-22-25(11-14)18-6-4-3-5-15(18)20(27)28/h3-12H,1-2H3,(H,27,28)
InChIKeyVKVCLRCBUDLSCW-UHFFFAOYSA-N
XLogP2.34
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid (CID 135355372) is 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid is Cn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)O)c2)cn1.
What is the InChIKey of 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
The InChIKey is VKVCLRCBUDLSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-23-12-17(16(7-19(23)26)13-8-21-24(2)10-13)14-9-22-25(11-14)18-6-4-3-5-15(18)20(27)28/h3-12H,1-2H3,(H,27,28).
What are the key properties of 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid?
2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid has a molecular weight of 375.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135355372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).