2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide

C16H17N5O3 — CID 843006

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCc2cc3ccccc3[nH]2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O3/c1-10-16(21(23)24)11(2)20(19-10)9-15(22)17-8-13-7-12-5-3-4-6-14(12)18-13/h3-7,18H,8-9H2,1-2H3,(H,17,22)
InChIKeyIFDDRIBMCISMPR-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.21
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide (PubChem CID 843006) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide
PubChem CID843006
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCc2cc3ccccc3[nH]2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O3/c1-10-16(21(23)24)11(2)20(19-10)9-15(22)17-8-13-7-12-5-3-4-6-14(12)18-13/h3-7,18H,8-9H2,1-2H3,(H,17,22)
InChIKeyIFDDRIBMCISMPR-UHFFFAOYSA-N
XLogP2.21
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.21
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide (CID 843006) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide is Cc1nn(CC(=O)NCc2cc3ccccc3[nH]2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide?
The InChIKey is IFDDRIBMCISMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10-16(21(23)24)11(2)20(19-10)9-15(22)17-8-13-7-12-5-3-4-6-14(12)18-13/h3-7,18H,8-9H2,1-2H3,(H,17,22).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide has a molecular weight of 327.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1H-indol-2-ylmethyl)acetamide is sourced from PubChem (CID 843006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).