5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide

C13H15N5O3S — CID 6883299

IUPAC5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)n[nH]1
InChIInChI=1S/C13H15N5O3S/c1-13(2,3)10-6-9(15-16-10)12(19)17-14-7-8-4-5-11(22-8)18(20)21/h4-7H,1-3H3,(H,15,16)(H,17,19)/b14-7+
InChIKeyTZKXXUQEUSIOGI-VGOFMYFVSA-N
MW321.36 g/mol
LogP2.44
Rot. Bonds4

About 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6883299) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6883299
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)n[nH]1
InChIInChI=1S/C13H15N5O3S/c1-13(2,3)10-6-9(15-16-10)12(19)17-14-7-8-4-5-11(22-8)18(20)21/h4-7H,1-3H3,(H,15,16)(H,17,19)/b14-7+
InChIKeyTZKXXUQEUSIOGI-VGOFMYFVSA-N
XLogP2.44
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6883299) is 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is TZKXXUQEUSIOGI-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-13(2,3)10-6-9(15-16-10)12(19)17-14-7-8-4-5-11(22-8)18(20)21/h4-7H,1-3H3,(H,15,16)(H,17,19)/b14-7+.
What are the key properties of 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6883299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).