1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide

C24H33N7O4 — CID 19398443

IUPAC1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide
SMILESCCCNC(=O)c1nn(CC)cc1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
InChIInChI=1S/C24H33N7O4/c1-3-5-25-22(33)21-19(14-29(4-2)28-21)27-20(32)11-23-7-16-6-17(8-23)10-24(9-16,15-23)30-13-18(12-26-30)31(34)35/h12-14,16-17H,3-11,15H2,1-2H3,(H,25,33)(H,27,32)
InChIKeyWAAPKEYIZZKEAP-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.47
Rot. Bonds9

About 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide

1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide (PubChem CID 19398443) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide
PubChem CID19398443
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Name1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide
SMILESCCCNC(=O)c1nn(CC)cc1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
InChIInChI=1S/C24H33N7O4/c1-3-5-25-22(33)21-19(14-29(4-2)28-21)27-20(32)11-23-7-16-6-17(8-23)10-24(9-16,15-23)30-13-18(12-26-30)31(34)35/h12-14,16-17H,3-11,15H2,1-2H3,(H,25,33)(H,27,32)
InChIKeyWAAPKEYIZZKEAP-UHFFFAOYSA-N
XLogP3.47
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463
N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide
CID 19400487
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
CID 19336628
4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404705
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284601
4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400272
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19571751
N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
CID 19398142
4-[[2-(1-adamantyl)acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402498
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19339511
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19412169

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide (CID 19398443) is 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide is CCCNC(=O)c1nn(CC)cc1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2.
What is the InChIKey of 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide?
The InChIKey is WAAPKEYIZZKEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-3-5-25-22(33)21-19(14-29(4-2)28-21)27-20(32)11-23-7-16-6-17(8-23)10-24(9-16,15-23)30-13-18(12-26-30)31(34)35/h12-14,16-17H,3-11,15H2,1-2H3,(H,25,33)(H,27,32).
What are the key properties of 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide?
1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide is sourced from PubChem (CID 19398443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).