4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide

C13H10ClN5O5 — CID 1008169

IUPAC4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H10ClN5O5/c1-18-12(8(14)5-16-18)13(20)17-15-4-7-2-10-11(24-6-23-10)3-9(7)19(21)22/h2-5H,6H2,1H3,(H,17,20)
InChIKeyXQJNJQNVQBFBIR-UHFFFAOYSA-N
MW351.71 g/mol
LogP1.47
Rot. Bonds4

About 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide

4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 1008169) has the molecular formula C13H10ClN5O5 and a molecular weight of 351.71 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide
PubChem CID1008169
Molecular FormulaC13H10ClN5O5
Molecular Weight351.71 g/mol
Exact Mass351.04
IUPAC Name4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H10ClN5O5/c1-18-12(8(14)5-16-18)13(20)17-15-4-7-2-10-11(24-6-23-10)3-9(7)19(21)22/h2-5H,6H2,1H3,(H,17,20)
InChIKeyXQJNJQNVQBFBIR-UHFFFAOYSA-N
XLogP1.47
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 51.47
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 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide (CID 1008169) is 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is XQJNJQNVQBFBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O5/c1-18-12(8(14)5-16-18)13(20)17-15-4-7-2-10-11(24-6-23-10)3-9(7)19(21)22/h2-5H,6H2,1H3,(H,17,20).
What are the key properties of 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 351.71 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 1008169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).