1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide

C18H26N4O3 — CID 19265878

IUPAC1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
SMILESCC(C)CNC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O3/c1-11(2)9-19-17(23)16-15(22(24)25)10-21(20-16)18-6-12-3-13(7-18)5-14(4-12)8-18/h10-14H,3-9H2,1-2H3,(H,19,23)
InChIKeyAWULFRNSQXWIQT-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.10
Rot. Bonds5

About 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide (PubChem CID 19265878) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
PubChem CID19265878
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
SMILESCC(C)CNC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O3/c1-11(2)9-19-17(23)16-15(22(24)25)10-21(20-16)18-6-12-3-13(7-18)5-14(4-12)8-18/h10-14H,3-9H2,1-2H3,(H,19,23)
InChIKeyAWULFRNSQXWIQT-UHFFFAOYSA-N
XLogP3.10
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.10
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'}

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Related Compounds

1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265874
1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide
CID 19266019
1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19278082
1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 19265856
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19263547
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide
CID 19266046
1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278088
1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265951
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279327
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 46248882
4-[[2-(1-adamantyl)acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402498

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide (CID 19265878) is 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide is CC(C)CNC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide?
The InChIKey is AWULFRNSQXWIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11(2)9-19-17(23)16-15(22(24)25)10-21(20-16)18-6-12-3-13(7-18)5-14(4-12)8-18/h10-14H,3-9H2,1-2H3,(H,19,23).
What are the key properties of 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19265878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).