5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide

C21H25N5O3 — CID 134126623

IUPAC5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide
SMILESCC(C)Cc1ccc(C2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)NN2)cc1
InChIInChI=1S/C21H25N5O3/c1-14(2)11-15-3-7-17(8-4-15)19-12-20(24-23-19)21(27)25-22-13-16-5-9-18(10-6-16)26(28)29/h3-10,13-14,19-20,23-24H,11-12H2,1-2H3,(H,25,27)/b22-13+
InChIKeyCNGSLTKFGPHJMR-LPYMAVHISA-N
MW395.46 g/mol
LogP2.85
Rot. Bonds7

About 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide

5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide (PubChem CID 134126623) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide
PubChem CID134126623
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide
SMILESCC(C)Cc1ccc(C2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)NN2)cc1
InChIInChI=1S/C21H25N5O3/c1-14(2)11-15-3-7-17(8-4-15)19-12-20(24-23-19)21(27)25-22-13-16-5-9-18(10-6-16)26(28)29/h3-10,13-14,19-20,23-24H,11-12H2,1-2H3,(H,25,27)/b22-13+
InChIKeyCNGSLTKFGPHJMR-LPYMAVHISA-N
XLogP2.85
TPSA108.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-(4-phenylmethoxyphenyl)pyrazolidine-3-carboxamide
CID 137270532
N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide
CID 170908520
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
5-(4-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazolidine-3-carboxamide
CID 137263358
N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5022833
(1R,4Z,8R)-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 11914006
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 1273677

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide?
The IUPAC name of 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide (CID 134126623) is 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide is CC(C)Cc1ccc(C2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)NN2)cc1.
What is the InChIKey of 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide?
The InChIKey is CNGSLTKFGPHJMR-LPYMAVHISA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(2)11-15-3-7-17(8-4-15)19-12-20(24-23-19)21(27)25-22-13-16-5-9-18(10-6-16)26(28)29/h3-10,13-14,19-20,23-24H,11-12H2,1-2H3,(H,25,27)/b22-13+.
What are the key properties of 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide?
5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide is sourced from PubChem (CID 134126623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).