2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide

C23H30ClN7O5 — CID 19282037

IUPAC2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H30ClN7O5/c1-13-20(30(33)34)15(3)28(26-13)5-4-25-18(32)11-22-7-16-6-17(8-22)10-23(9-16,12-22)29-14(2)19(24)21(27-29)31(35)36/h16-17H,4-12H2,1-3H3,(H,25,32)
InChIKeyYLFRJWPMJALJGC-UHFFFAOYSA-N
MW519.99 g/mol
LogP3.98
Rot. Bonds8

About 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide (PubChem CID 19282037) has the molecular formula C23H30ClN7O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
PubChem CID19282037
Molecular FormulaC23H30ClN7O5
Molecular Weight519.99 g/mol
Exact Mass519.20
IUPAC Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H30ClN7O5/c1-13-20(30(33)34)15(3)28(26-13)5-4-25-18(32)11-22-7-16-6-17(8-22)10-23(9-16,12-22)29-14(2)19(24)21(27-29)31(35)36/h16-17H,4-12H2,1-3H3,(H,25,32)
InChIKeyYLFRJWPMJALJGC-UHFFFAOYSA-N
XLogP3.98
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19295708
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19297810
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19324065
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326027
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19326028
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326029
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402032
2-(1-adamantyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281919
3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
CID 19281946
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
CID 19282035
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282252
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19282836

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide (CID 19282037) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide is Cc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The InChIKey is YLFRJWPMJALJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O5/c1-13-20(30(33)34)15(3)28(26-13)5-4-25-18(32)11-22-7-16-6-17(8-22)10-23(9-16,12-22)29-14(2)19(24)21(27-29)31(35)36/h16-17H,4-12H2,1-3H3,(H,25,32).
What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide has a molecular weight of 519.99 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19282037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).