5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid

C18H15N9O3 — CID 135979489

IUPAC5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ncccn2)c(/N=N/c2c(N)[nH]n(-c3ccccc3)c2=O)c1C(=O)O
InChIInChI=1S/C18H15N9O3/c1-10-12(17(29)30)15(27(24-10)18-20-8-5-9-21-18)23-22-13-14(19)25-26(16(13)28)11-6-3-2-4-7-11/h2-9,25H,19H2,1H3,(H,29,30)/b23-22+
InChIKeyVHOSEJONVARWKW-GHVJWSGMSA-N
MW405.38 g/mol
LogP2.15
Rot. Bonds5

About 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid

5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid (PubChem CID 135979489) has the molecular formula C18H15N9O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
PubChem CID135979489
Molecular FormulaC18H15N9O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ncccn2)c(/N=N/c2c(N)[nH]n(-c3ccccc3)c2=O)c1C(=O)O
InChIInChI=1S/C18H15N9O3/c1-10-12(17(29)30)15(27(24-10)18-20-8-5-9-21-18)23-22-13-14(19)25-26(16(13)28)11-6-3-2-4-7-11/h2-9,25H,19H2,1H3,(H,29,30)/b23-22+
InChIKeyVHOSEJONVARWKW-GHVJWSGMSA-N
XLogP2.15
TPSA169.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid (CID 135979489) is 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid is Cc1nn(-c2ncccn2)c(/N=N/c2c(N)[nH]n(-c3ccccc3)c2=O)c1C(=O)O.
What is the InChIKey of 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid?
The InChIKey is VHOSEJONVARWKW-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H15N9O3/c1-10-12(17(29)30)15(27(24-10)18-20-8-5-9-21-18)23-22-13-14(19)25-26(16(13)28)11-6-3-2-4-7-11/h2-9,25H,19H2,1H3,(H,29,30)/b23-22+.
What are the key properties of 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid?
5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid has a molecular weight of 405.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 135979489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).