1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide

C21H31N5O4 — CID 19265874

IUPAC1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H31N5O4/c27-20(22-2-1-3-24-4-6-30-7-5-24)19-18(26(28)29)14-25(23-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h14-17H,1-13H2,(H,22,27)
InChIKeyTYJPSSFJVREQTB-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.17
Rot. Bonds7

About 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide (PubChem CID 19265874) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
PubChem CID19265874
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H31N5O4/c27-20(22-2-1-3-24-4-6-30-7-5-24)19-18(26(28)29)14-25(23-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h14-17H,1-13H2,(H,22,27)
InChIKeyTYJPSSFJVREQTB-UHFFFAOYSA-N
XLogP2.17
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
1,5-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19266451
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
1-methyl-4-(3-morpholin-4-ylpropylcarbamoyl)pyrazole-3-carboxylic acid
CID 19624113
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279327
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
N-(3-morpholin-4-ylpropyl)-N'-(2-nitrophenyl)oxamide
CID 7585342
1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265951
N-(3-morpholin-4-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5303250
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
1-methyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19478535

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide (CID 19265874) is 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide is O=C(NCCCN1CCOCC1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide?
The InChIKey is TYJPSSFJVREQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c27-20(22-2-1-3-24-4-6-30-7-5-24)19-18(26(28)29)14-25(23-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h14-17H,1-13H2,(H,22,27).
What are the key properties of 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19265874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).