N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide

C15H19BrN4O3 — CID 135748030

IUPACN-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
SMILESCN(C(=O)c1n[nH]c([N+](=O)[O-])c1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19BrN4O3/c1-19(14(21)12-11(16)13(18-17-12)20(22)23)15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyBYUWZXRFQVYHCT-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.12
Rot. Bonds3

About N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide

N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135748030) has the molecular formula C15H19BrN4O3 and a molecular weight of 383.25 g/mol. Its IUPAC name is N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135748030
Molecular FormulaC15H19BrN4O3
Molecular Weight383.25 g/mol
Exact Mass382.06
IUPAC NameN-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
SMILESCN(C(=O)c1n[nH]c([N+](=O)[O-])c1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19BrN4O3/c1-19(14(21)12-11(16)13(18-17-12)20(22)23)15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyBYUWZXRFQVYHCT-UHFFFAOYSA-N
XLogP3.12
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide (CID 135748030) is N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide is CN(C(=O)c1n[nH]c([N+](=O)[O-])c1Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is BYUWZXRFQVYHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3/c1-19(14(21)12-11(16)13(18-17-12)20(22)23)15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide?
N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 383.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135748030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).