N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide

C14H12N6O3 — CID 4181338

IUPACN-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C14H12N6O3/c1-19-8-12(20(22)23)13(18-19)14(21)17-16-7-9-6-15-11-5-3-2-4-10(9)11/h2-8,15H,1H3,(H,17,21)
InChIKeyCLGRTOVBOFQRGY-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.57
Rot. Bonds4

About N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide

N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 4181338) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID4181338
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC NameN-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C14H12N6O3/c1-19-8-12(20(22)23)13(18-19)14(21)17-16-7-9-6-15-11-5-3-2-4-10(9)11/h2-8,15H,1H3,(H,17,21)
InChIKeyCLGRTOVBOFQRGY-UHFFFAOYSA-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-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide (CID 4181338) is N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NN=Cc2c[nH]c3ccccc23)n1.
What is the InChIKey of N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is CLGRTOVBOFQRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c1-19-8-12(20(22)23)13(18-19)14(21)17-16-7-9-6-15-11-5-3-2-4-10(9)11/h2-8,15H,1H3,(H,17,21).
What are the key properties of N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-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-(1H-indol-3-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4181338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).