N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C12H9N5O5 — CID 5404816

IUPACN-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccn[nH]1
InChIInChI=1S/C12H9N5O5/c18-12(8-1-2-13-15-8)16-14-5-7-3-10-11(22-6-21-10)4-9(7)17(19)20/h1-5H,6H2,(H,13,15)(H,16,18)/b14-5-
InChIKeyDHUIDJDCGJPBDQ-RZNTYIFUSA-N
MW303.23 g/mol
LogP0.81
Rot. Bonds4

About N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide

N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 5404816) has the molecular formula C12H9N5O5 and a molecular weight of 303.23 g/mol. Its IUPAC name is N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID5404816
Molecular FormulaC12H9N5O5
Molecular Weight303.23 g/mol
Exact Mass303.06
IUPAC NameN-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccn[nH]1
InChIInChI=1S/C12H9N5O5/c18-12(8-1-2-13-15-8)16-14-5-7-3-10-11(22-6-21-10)4-9(7)17(19)20/h1-5H,6H2,(H,13,15)(H,16,18)/b14-5-
InChIKeyDHUIDJDCGJPBDQ-RZNTYIFUSA-N
XLogP0.81
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 46803887
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462592
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022966

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 5404816) is N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccn[nH]1.
What is the InChIKey of N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is DHUIDJDCGJPBDQ-RZNTYIFUSA-N. The full InChI is InChI=1S/C12H9N5O5/c18-12(8-1-2-13-15-8)16-14-5-7-3-10-11(22-6-21-10)4-9(7)17(19)20/h1-5H,6H2,(H,13,15)(H,16,18)/b14-5-.
What are the key properties of N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 303.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5404816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).