methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate

C18H15N3O3 — CID 43073733

IUPACmethyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-18(23)13-7-5-12(6-8-13)17(22)20-15-4-2-3-14(11-15)16-9-10-19-21-16/h2-11H,1H3,(H,19,21)(H,20,22)
InChIKeyXVSJSUWHSUUKBT-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.12
Rot. Bonds4

About methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate

methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate (PubChem CID 43073733) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate
PubChem CID43073733
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Namemethyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-18(23)13-7-5-12(6-8-13)17(22)20-15-4-2-3-14(11-15)16-9-10-19-21-16/h2-11H,1H3,(H,19,21)(H,20,22)
InChIKeyXVSJSUWHSUUKBT-UHFFFAOYSA-N
XLogP3.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate (CID 43073733) is methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate?
The InChIKey is XVSJSUWHSUUKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-18(23)13-7-5-12(6-8-13)17(22)20-15-4-2-3-14(11-15)16-9-10-19-21-16/h2-11H,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate?
methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate has a molecular weight of 321.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 43073733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).