4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid

C15H15N3O4 — CID 167739907

IUPAC4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1cc(C(=O)O)ccc1-n1cc(C)cn1
InChIInChI=1S/C15H15N3O4/c1-3-6-22-15(21)17-12-7-11(14(19)20)4-5-13(12)18-9-10(2)8-16-18/h3-5,7-9H,1,6H2,2H3,(H,17,21)(H,19,20)
InChIKeyBIYNXYBDMIEGGB-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.61
Rot. Bonds5

About 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid

4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid (PubChem CID 167739907) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid
PubChem CID167739907
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1cc(C(=O)O)ccc1-n1cc(C)cn1
InChIInChI=1S/C15H15N3O4/c1-3-6-22-15(21)17-12-7-11(14(19)20)4-5-13(12)18-9-10(2)8-16-18/h3-5,7-9H,1,6H2,2H3,(H,17,21)(H,19,20)
InChIKeyBIYNXYBDMIEGGB-UHFFFAOYSA-N
XLogP2.61
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid?
The IUPAC name of 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid (CID 167739907) is 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid.
What is the SMILES notation for 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid?
The canonical SMILES for 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid is C=CCOC(=O)Nc1cc(C(=O)O)ccc1-n1cc(C)cn1.
What is the InChIKey of 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid?
The InChIKey is BIYNXYBDMIEGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-6-22-15(21)17-12-7-11(14(19)20)4-5-13(12)18-9-10(2)8-16-18/h3-5,7-9H,1,6H2,2H3,(H,17,21)(H,19,20).
What are the key properties of 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid?
4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid has a molecular weight of 301.30 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid is sourced from PubChem (CID 167739907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).