N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

C20H26N6O3 — CID 4772804

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H26N6O3/c1-13-17(26(28)29)12-21-24(13)4-3-19(27)22-18-2-5-25(23-18)20-9-14-6-15(10-20)8-16(7-14)11-20/h2,5,12,14-16H,3-4,6-11H2,1H3,(H,22,23,27)
InChIKeyIXJMFYPMSJJHDF-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.25
Rot. Bonds6

About N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 4772804) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID4772804
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H26N6O3/c1-13-17(26(28)29)12-21-24(13)4-3-19(27)22-18-2-5-25(23-18)20-9-14-6-15(10-20)8-16(7-14)11-20/h2,5,12,14-16H,3-4,6-11H2,1H3,(H,22,23,27)
InChIKeyIXJMFYPMSJJHDF-UHFFFAOYSA-N
XLogP3.25
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 4772804) is N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is Cc1c([N+](=O)[O-])cnn1CCC(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is IXJMFYPMSJJHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-13-17(26(28)29)12-21-24(13)4-3-19(27)22-18-2-5-25(23-18)20-9-14-6-15(10-20)8-16(7-14)11-20/h2,5,12,14-16H,3-4,6-11H2,1H3,(H,22,23,27).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 398.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4772804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).