sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate

C18H12N3NaO5 — CID 59235590

IUPACsodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate
SMILESNc1c(C(=O)c2ccccc2)cnn1-c1cc(C(=O)[O-])cc(C(=O)O)c1.[Na+]
InChIInChI=1S/C18H13N3O5.Na/c19-16-14(15(22)10-4-2-1-3-5-10)9-20-21(16)13-7-11(17(23)24)6-12(8-13)18(25)26;/h1-9H,19H2,(H,23,24)(H,25,26);/q;+1/p-1
InChIKeyPBWATYLTLRPINL-UHFFFAOYSA-M
MW373.30 g/mol
LogP-2.25
Rot. Bonds5

About sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate

sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate (PubChem CID 59235590) has the molecular formula C18H12N3NaO5 and a molecular weight of 373.30 g/mol. Its IUPAC name is sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate.

Molecular Properties

Compound Namesodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate
PubChem CID59235590
Molecular FormulaC18H12N3NaO5
Molecular Weight373.30 g/mol
Exact Mass373.07
IUPAC Namesodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate
SMILESNc1c(C(=O)c2ccccc2)cnn1-c1cc(C(=O)[O-])cc(C(=O)O)c1.[Na+]
InChIInChI=1S/C18H13N3O5.Na/c19-16-14(15(22)10-4-2-1-3-5-10)9-20-21(16)13-7-11(17(23)24)6-12(8-13)18(25)26;/h1-9H,19H2,(H,23,24)(H,25,26);/q;+1/p-1
InChIKeyPBWATYLTLRPINL-UHFFFAOYSA-M
XLogP-2.25
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate?
The IUPAC name of sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate (CID 59235590) is sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate.
What is the SMILES notation for sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate?
The canonical SMILES for sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate is Nc1c(C(=O)c2ccccc2)cnn1-c1cc(C(=O)[O-])cc(C(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate?
The InChIKey is PBWATYLTLRPINL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13N3O5.Na/c19-16-14(15(22)10-4-2-1-3-5-10)9-20-21(16)13-7-11(17(23)24)6-12(8-13)18(25)26;/h1-9H,19H2,(H,23,24)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate?
sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate has a molecular weight of 373.30 g/mol, XLogP of -2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate is sourced from PubChem (CID 59235590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).