N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C16H22N4O3 — CID 841756

IUPACN-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-8-14(20(22)23)15(19(2)18-8)16(21)17-13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,3-7H2,1-2H3,(H,17,21)
InChIKeyMNFJEDBOULNRAK-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.19
Rot. Bonds3

About N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 841756) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID841756
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-8-14(20(22)23)15(19(2)18-8)16(21)17-13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,3-7H2,1-2H3,(H,17,21)
InChIKeyMNFJEDBOULNRAK-UHFFFAOYSA-N
XLogP2.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
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'}

Analyze N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 841756) is N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1[N+](=O)[O-].
What is the InChIKey of N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is MNFJEDBOULNRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-8-14(20(22)23)15(19(2)18-8)16(21)17-13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,3-7H2,1-2H3,(H,17,21).
What are the key properties of N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 841756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).