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

C16H13ClN4O3 — CID 7165581

IUPAC3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
SMILESN#C/C(=C/c1cn(CCC(=O)O)nc1-c1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C16H13ClN4O3/c17-13-3-1-10(2-4-13)15-12(7-11(8-18)16(19)24)9-21(20-15)6-5-14(22)23/h1-4,7,9H,5-6H2,(H2,19,24)(H,22,23)/b11-7-
InChIKeyCAPLVXRMWQBHSK-XFFZJAGNSA-N
MW344.76 g/mol
LogP2.07
Rot. Bonds6

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

3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid (PubChem CID 7165581) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
PubChem CID7165581
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
SMILESN#C/C(=C/c1cn(CCC(=O)O)nc1-c1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C16H13ClN4O3/c17-13-3-1-10(2-4-13)15-12(7-11(8-18)16(19)24)9-21(20-15)6-5-14(22)23/h1-4,7,9H,5-6H2,(H2,19,24)(H,22,23)/b11-7-
InChIKeyCAPLVXRMWQBHSK-XFFZJAGNSA-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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Related Compounds

3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 2389841
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389804
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389808
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 2389793
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513411
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2125381
3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 2103957
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 7712827
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247
2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide
CID 2900619

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid (CID 7165581) is 3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid is N#C/C(=C/c1cn(CCC(=O)O)nc1-c1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of 3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is CAPLVXRMWQBHSK-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-13-3-1-10(2-4-13)15-12(7-11(8-18)16(19)24)9-21(20-15)6-5-14(22)23/h1-4,7,9H,5-6H2,(H2,19,24)(H,22,23)/b11-7-.
What are the key properties of 3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid?
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-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-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 7165581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).