4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid

C16H17N3O4 — CID 119216021

IUPAC4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C16H17N3O4/c20-15(19-8-9-23-11-14(19)16(21)22)13-4-2-12(3-5-13)10-18-7-1-6-17-18/h1-7,14H,8-11H2,(H,21,22)
InChIKeyKDXFHPZPFFXNKK-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.86
Rot. Bonds4

About 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid

4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid (PubChem CID 119216021) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid
PubChem CID119216021
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C16H17N3O4/c20-15(19-8-9-23-11-14(19)16(21)22)13-4-2-12(3-5-13)10-18-7-1-6-17-18/h1-7,14H,8-11H2,(H,21,22)
InChIKeyKDXFHPZPFFXNKK-UHFFFAOYSA-N
XLogP0.86
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid (CID 119216021) is 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is KDXFHPZPFFXNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-15(19-8-9-23-11-14(19)16(21)22)13-4-2-12(3-5-13)10-18-7-1-6-17-18/h1-7,14H,8-11H2,(H,21,22).
What are the key properties of 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid?
4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).