1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione

C13H10ClN5O3 — CID 127027555

IUPAC1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione
SMILESNc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1NC(=O)CC1=O
InChIInChI=1S/C13H10ClN5O3/c14-7-3-1-6(2-4-7)11-10(15)12(17-16-11)13(22)19-9(21)5-8(20)18-19/h1-4H,5,15H2,(H,16,17)(H,18,20)
InChIKeyYGHOVWZDTORZAC-UHFFFAOYSA-N
MW319.71 g/mol
LogP0.72
Rot. Bonds2

About 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione

1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione (PubChem CID 127027555) has the molecular formula C13H10ClN5O3 and a molecular weight of 319.71 g/mol. Its IUPAC name is 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione
PubChem CID127027555
Molecular FormulaC13H10ClN5O3
Molecular Weight319.71 g/mol
Exact Mass319.05
IUPAC Name1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione
SMILESNc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1NC(=O)CC1=O
InChIInChI=1S/C13H10ClN5O3/c14-7-3-1-6(2-4-7)11-10(15)12(17-16-11)13(22)19-9(21)5-8(20)18-19/h1-4H,5,15H2,(H,16,17)(H,18,20)
InChIKeyYGHOVWZDTORZAC-UHFFFAOYSA-N
XLogP0.72
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione?
The IUPAC name of 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione (CID 127027555) is 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione?
The canonical SMILES for 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione is Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1NC(=O)CC1=O.
What is the InChIKey of 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione?
The InChIKey is YGHOVWZDTORZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O3/c14-7-3-1-6(2-4-7)11-10(15)12(17-16-11)13(22)19-9(21)5-8(20)18-19/h1-4H,5,15H2,(H,16,17)(H,18,20).
What are the key properties of 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione?
1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione has a molecular weight of 319.71 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 127027555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).