N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide

C13H11N5O5 — CID 903008

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H11N5O5/c1-17-6-9(18(20)21)12(16-17)13(19)15-14-5-8-2-3-10-11(4-8)23-7-22-10/h2-6H,7H2,1H3,(H,15,19)
InChIKeyBJRCWOCTXWMQRY-UHFFFAOYSA-N
MW317.26 g/mol
LogP0.82
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 903008) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID903008
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H11N5O5/c1-17-6-9(18(20)21)12(16-17)13(19)15-14-5-8-2-3-10-11(4-8)23-7-22-10/h2-6H,7H2,1H3,(H,15,19)
InChIKeyBJRCWOCTXWMQRY-UHFFFAOYSA-N
XLogP0.82
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide (CID 903008) is N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NN=Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is BJRCWOCTXWMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O5/c1-17-6-9(18(20)21)12(16-17)13(19)15-14-5-8-2-3-10-11(4-8)23-7-22-10/h2-6H,7H2,1H3,(H,15,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 317.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 903008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).