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

C22H28ClN7O5 — CID 19283137

IUPAC2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2
InChIInChI=1S/C22H28ClN7O5/c1-13-5-17(29(32)33)25-27(13)4-3-24-18(31)11-21-7-15-6-16(8-21)10-22(9-15,12-21)28-14(2)19(23)20(26-28)30(34)35/h5,15-16H,3-4,6-12H2,1-2H3,(H,24,31)
InChIKeyRVUCWOJOUPWTJC-UHFFFAOYSA-N
MW505.96 g/mol
LogP3.67
Rot. Bonds8

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

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide (PubChem CID 19283137) has the molecular formula C22H28ClN7O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
PubChem CID19283137
Molecular FormulaC22H28ClN7O5
Molecular Weight505.96 g/mol
Exact Mass505.18
IUPAC Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2
InChIInChI=1S/C22H28ClN7O5/c1-13-5-17(29(32)33)25-27(13)4-3-24-18(31)11-21-7-15-6-16(8-21)10-22(9-15,12-21)28-14(2)19(23)20(26-28)30(34)35/h5,15-16H,3-4,6-12H2,1-2H3,(H,24,31)
InChIKeyRVUCWOJOUPWTJC-UHFFFAOYSA-N
XLogP3.67
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide (CID 19283137) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-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-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2.
What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The InChIKey is RVUCWOJOUPWTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O5/c1-13-5-17(29(32)33)25-27(13)4-3-24-18(31)11-21-7-15-6-16(8-21)10-22(9-15,12-21)28-14(2)19(23)20(26-28)30(34)35/h5,15-16H,3-4,6-12H2,1-2H3,(H,24,31).
What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide has a molecular weight of 505.96 g/mol, XLogP of 3.67, 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-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19283137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).