1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide

C20H26N6O3 — CID 19278082

IUPAC1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N6O3/c1-23(10-16-9-21-24(2)11-16)19(27)18-17(26(28)29)12-25(22-18)20-6-13-3-14(7-20)5-15(4-13)8-20/h9,11-15H,3-8,10H2,1-2H3
InChIKeyOMGRSDRIBWMHEJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.72
Rot. Bonds5

About 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide (PubChem CID 19278082) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
PubChem CID19278082
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N6O3/c1-23(10-16-9-21-24(2)11-16)19(27)18-17(26(28)29)12-25(22-18)20-6-13-3-14(7-20)5-15(4-13)8-20/h9,11-15H,3-8,10H2,1-2H3
InChIKeyOMGRSDRIBWMHEJ-UHFFFAOYSA-N
XLogP2.72
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
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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Related Compounds

1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278088
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide
CID 19266046
3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide
CID 62681106
1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265874
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
CID 844685
5-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 31844671
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
CID 4769593
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 31846735
1-ethyl-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19477840
N,1-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19277972
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279327

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide (CID 19278082) is 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide is CN(Cc1cnn(C)c1)C(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is OMGRSDRIBWMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-23(10-16-9-21-24(2)11-16)19(27)18-17(26(28)29)12-25(22-18)20-6-13-3-14(7-20)5-15(4-13)8-20/h9,11-15H,3-8,10H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19278082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).