N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide

C14H13N5O3 — CID 843522

IUPACN-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCc2cc3ccccc3[nH]2)n1
InChIInChI=1S/C14H13N5O3/c1-18-8-12(19(21)22)13(17-18)14(20)15-7-10-6-9-4-2-3-5-11(9)16-10/h2-6,8,16H,7H2,1H3,(H,15,20)
InChIKeyJRFHUGBFGZKXEL-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.74
Rot. Bonds4

About N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 843522) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID843522
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC NameN-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCc2cc3ccccc3[nH]2)n1
InChIInChI=1S/C14H13N5O3/c1-18-8-12(19(21)22)13(17-18)14(20)15-7-10-6-9-4-2-3-5-11(9)16-10/h2-6,8,16H,7H2,1H3,(H,15,20)
InChIKeyJRFHUGBFGZKXEL-UHFFFAOYSA-N
XLogP1.74
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 843522) is N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NCc2cc3ccccc3[nH]2)n1.
What is the InChIKey of N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is JRFHUGBFGZKXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-18-8-12(19(21)22)13(17-18)14(20)15-7-10-6-9-4-2-3-5-11(9)16-10/h2-6,8,16H,7H2,1H3,(H,15,20).
What are the key properties of N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 299.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 843522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).