3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid

C16H13ClN4O3 — CID 2389841

IUPAC3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
SMILESN#C/C(=C\c1cn(CCC(=O)O)nc1-c1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C16H13ClN4O3/c17-13-3-1-2-10(7-13)15-12(6-11(8-18)16(19)24)9-21(20-15)5-4-14(22)23/h1-3,6-7,9H,4-5H2,(H2,19,24)(H,22,23)/b11-6+
InChIKeyFGGRYUGORLXHNA-IZZDOVSWSA-N
MW344.76 g/mol
LogP2.07
Rot. Bonds6

About 3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid

3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid (PubChem CID 2389841) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
PubChem CID2389841
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
SMILESN#C/C(=C\c1cn(CCC(=O)O)nc1-c1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C16H13ClN4O3/c17-13-3-1-2-10(7-13)15-12(6-11(8-18)16(19)24)9-21(20-15)5-4-14(22)23/h1-3,6-7,9H,4-5H2,(H2,19,24)(H,22,23)/b11-6+
InChIKeyFGGRYUGORLXHNA-IZZDOVSWSA-N
XLogP2.07
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid (CID 2389841) is 3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid is N#C/C(=C\c1cn(CCC(=O)O)nc1-c1cccc(Cl)c1)C(N)=O.
What is the InChIKey of 3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is FGGRYUGORLXHNA-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-13-3-1-2-10(7-13)15-12(6-11(8-18)16(19)24)9-21(20-15)5-4-14(22)23/h1-3,6-7,9H,4-5H2,(H2,19,24)(H,22,23)/b11-6+.
What are the key properties of 3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid?
3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 344.76 g/mol, XLogP of 2.07, 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-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2389841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).