5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C14H16ClN5O2 — CID 87896783

IUPAC5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN/C(=N\O)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C14H16ClN5O2/c15-10-5-3-9(4-6-10)13-11(19-7-1-2-12(19)21)8-20(17-13)14(16)18-22/h3-6,11,22H,1-2,7-8H2,(H2,16,18)
InChIKeyJIVMYVFFSFTIIY-UHFFFAOYSA-N
MW321.77 g/mol
LogP1.05
Rot. Bonds2

About 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 87896783) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID87896783
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN/C(=N\O)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C14H16ClN5O2/c15-10-5-3-9(4-6-10)13-11(19-7-1-2-12(19)21)8-20(17-13)14(16)18-22/h3-6,11,22H,1-2,7-8H2,(H2,16,18)
InChIKeyJIVMYVFFSFTIIY-UHFFFAOYSA-N
XLogP1.05
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 87896783) is 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is N/C(=N\O)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is JIVMYVFFSFTIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c15-10-5-3-9(4-6-10)13-11(19-7-1-2-12(19)21)8-20(17-13)14(16)18-22/h3-6,11,22H,1-2,7-8H2,(H2,16,18).
What are the key properties of 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 321.77 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N'-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 87896783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).