N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide

C14H12N6O3 — CID 135433323

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N6O3/c1-19-13(12(8-17-19)20(22)23)14(21)18-16-7-9-6-15-11-5-3-2-4-10(9)11/h2-8,15H,1H3,(H,18,21)/b16-7+
InChIKeyQHHCZHFCFWKUJN-FRKPEAEDSA-N
MW312.29 g/mol
LogP1.57
Rot. Bonds4

About N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide

N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 135433323) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID135433323
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N6O3/c1-19-13(12(8-17-19)20(22)23)14(21)18-16-7-9-6-15-11-5-3-2-4-10(9)11/h2-8,15H,1H3,(H,18,21)/b16-7+
InChIKeyQHHCZHFCFWKUJN-FRKPEAEDSA-N
XLogP1.57
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.57
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 N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide (CID 135433323) is N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is QHHCZHFCFWKUJN-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H12N6O3/c1-19-13(12(8-17-19)20(22)23)14(21)18-16-7-9-6-15-11-5-3-2-4-10(9)11/h2-8,15H,1H3,(H,18,21)/b16-7+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 312.29 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 135433323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).