3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid

C20H20BN3O6 — CID 42610973

IUPAC3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid
SMILESCn1nc(-c2ccccc2)cc1C(=O)NC(Cc1cccc(C(=O)O)c1O)B(O)O
InChIInChI=1S/C20H20BN3O6/c1-24-16(11-15(23-24)12-6-3-2-4-7-12)19(26)22-17(21(29)30)10-13-8-5-9-14(18(13)25)20(27)28/h2-9,11,17,25,29-30H,10H2,1H3,(H,22,26)(H,27,28)
InChIKeyHABVSGLMZCPCES-UHFFFAOYSA-N
MW409.21 g/mol
LogP0.84
Rot. Bonds7

About 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid

3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid (PubChem CID 42610973) has the molecular formula C20H20BN3O6 and a molecular weight of 409.21 g/mol. Its IUPAC name is 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid
PubChem CID42610973
Molecular FormulaC20H20BN3O6
Molecular Weight409.21 g/mol
Exact Mass409.14
IUPAC Name3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid
SMILESCn1nc(-c2ccccc2)cc1C(=O)NC(Cc1cccc(C(=O)O)c1O)B(O)O
InChIInChI=1S/C20H20BN3O6/c1-24-16(11-15(23-24)12-6-3-2-4-7-12)19(26)22-17(21(29)30)10-13-8-5-9-14(18(13)25)20(27)28/h2-9,11,17,25,29-30H,10H2,1H3,(H,22,26)(H,27,28)
InChIKeyHABVSGLMZCPCES-UHFFFAOYSA-N
XLogP0.84
TPSA144.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid (CID 42610973) is 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid is Cn1nc(-c2ccccc2)cc1C(=O)NC(Cc1cccc(C(=O)O)c1O)B(O)O.
What is the InChIKey of 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid?
The InChIKey is HABVSGLMZCPCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O6/c1-24-16(11-15(23-24)12-6-3-2-4-7-12)19(26)22-17(21(29)30)10-13-8-5-9-14(18(13)25)20(27)28/h2-9,11,17,25,29-30H,10H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid?
3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid has a molecular weight of 409.21 g/mol, XLogP of 0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 42610973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).