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

C18H16ClN3O4 — CID 2389793

IUPAC3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O4/c1-2-26-18(25)13(10-20)8-14-11-22(7-6-16(23)24)21-17(14)12-4-3-5-15(19)9-12/h3-5,8-9,11H,2,6-7H2,1H3,(H,23,24)/b13-8+
InChIKeyWQRKFYPWVWWXNC-MDWZMJQESA-N
MW373.80 g/mol
LogP3.15
Rot. Bonds7

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

3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (PubChem CID 2389793) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
PubChem CID2389793
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O4/c1-2-26-18(25)13(10-20)8-14-11-22(7-6-16(23)24)21-17(14)12-4-3-5-15(19)9-12/h3-5,8-9,11H,2,6-7H2,1H3,(H,23,24)/b13-8+
InChIKeyWQRKFYPWVWWXNC-MDWZMJQESA-N
XLogP3.15
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389804
3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 2389841
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389808
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
3-[3-(3-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389751
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2125381
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 7165581
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 7041409
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
ethyl (Z)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6193239

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (CID 2389793) is 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Cl)c1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The InChIKey is WQRKFYPWVWWXNC-MDWZMJQESA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-2-26-18(25)13(10-20)8-14-11-22(7-6-16(23)24)21-17(14)12-4-3-5-15(19)9-12/h3-5,8-9,11H,2,6-7H2,1H3,(H,23,24)/b13-8+.
What are the key properties of 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid has a molecular weight of 373.80 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2389793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).