N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C16H13N5O3S — CID 1185045

IUPACN-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2cccs2)[nH]n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O3S/c1-10(11-4-2-5-12(8-11)21(23)24)17-20-16(22)14-9-13(18-19-14)15-6-3-7-25-15/h2-9H,1H3,(H,18,19)(H,20,22)
InChIKeyVJLBIVZAKUMFNK-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.20
Rot. Bonds5

About N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 1185045) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID1185045
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC NameN-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2cccs2)[nH]n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O3S/c1-10(11-4-2-5-12(8-11)21(23)24)17-20-16(22)14-9-13(18-19-14)15-6-3-7-25-15/h2-9H,1H3,(H,18,19)(H,20,22)
InChIKeyVJLBIVZAKUMFNK-UHFFFAOYSA-N
XLogP3.20
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.20
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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Related Compounds

N-(1-phenylethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 4024773
5-(furan-2-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
CID 4224828
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402036
5-thiophen-2-yl-N-[(Z)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide
CID 5392068
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5395124
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5334715
N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869991
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 1185045) is N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is CC(=NNC(=O)c1cc(-c2cccs2)[nH]n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is VJLBIVZAKUMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-10(11-4-2-5-12(8-11)21(23)24)17-20-16(22)14-9-13(18-19-14)15-6-3-7-25-15/h2-9H,1H3,(H,18,19)(H,20,22).
What are the key properties of N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 1185045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).