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

C10H9N5O3S — CID 6886476

IUPAC5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)n[nH]1
InChIInChI=1S/C10H9N5O3S/c1-6-4-8(13-12-6)10(16)14-11-5-7-2-3-9(19-7)15(17)18/h2-5H,1H3,(H,12,13)(H,14,16)/b11-5+
InChIKeyXQFIRBQVDPBWJT-VZUCSPMQSA-N
MW279.28 g/mol
LogP1.45
Rot. Bonds4

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

5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6886476) has the molecular formula C10H9N5O3S and a molecular weight of 279.28 g/mol. Its IUPAC name is 5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6886476
Molecular FormulaC10H9N5O3S
Molecular Weight279.28 g/mol
Exact Mass279.04
IUPAC Name5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)n[nH]1
InChIInChI=1S/C10H9N5O3S/c1-6-4-8(13-12-6)10(16)14-11-5-7-2-3-9(19-7)15(17)18/h2-5H,1H3,(H,12,13)(H,14,16)/b11-5+
InChIKeyXQFIRBQVDPBWJT-VZUCSPMQSA-N
XLogP1.45
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.45
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-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6886476) is 5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)n[nH]1.
What is the InChIKey of 5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is XQFIRBQVDPBWJT-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H9N5O3S/c1-6-4-8(13-12-6)10(16)14-11-5-7-2-3-9(19-7)15(17)18/h2-5H,1H3,(H,12,13)(H,14,16)/b11-5+.
What are the key properties of 5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 279.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6886476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).