3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid

C25H24N4O4 — CID 175113254

IUPAC3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid
SMILESNC(=O)C1CCCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H24N4O4/c26-24(31)21-11-4-5-14-28(21)22(30)13-12-19-16-29(20-9-2-1-3-10-20)27-23(19)17-7-6-8-18(15-17)25(32)33/h1-3,6-10,12-13,15-16,21H,4-5,11,14H2,(H2,26,31)(H,32,33)/b13-12+
InChIKeyPTSSMXLIOZSOTO-OUKQBFOZSA-N
MW444.49 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid

3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid (PubChem CID 175113254) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid
PubChem CID175113254
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid
SMILESNC(=O)C1CCCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H24N4O4/c26-24(31)21-11-4-5-14-28(21)22(30)13-12-19-16-29(20-9-2-1-3-10-20)27-23(19)17-7-6-8-18(15-17)25(32)33/h1-3,6-10,12-13,15-16,21H,4-5,11,14H2,(H2,26,31)(H,32,33)/b13-12+
InChIKeyPTSSMXLIOZSOTO-OUKQBFOZSA-N
XLogP3.12
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid (CID 175113254) is 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid is NC(=O)C1CCCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid?
The InChIKey is PTSSMXLIOZSOTO-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-24(31)21-11-4-5-14-28(21)22(30)13-12-19-16-29(20-9-2-1-3-10-20)27-23(19)17-7-6-8-18(15-17)25(32)33/h1-3,6-10,12-13,15-16,21H,4-5,11,14H2,(H2,26,31)(H,32,33)/b13-12+.
What are the key properties of 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid?
3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(2-carbamoylpiperidin-1-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 175113254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).