1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole

C20H22ClN3O2 — CID 155697112

IUPAC1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1
InChIInChI=1S/C20H22ClN3O2/c21-19-6-17(20-7-13-3-14(8-20)5-15(4-13)9-20)2-1-16(19)11-23-12-18(10-22-23)24(25)26/h1-2,6,10,12-15H,3-5,7-9,11H2
InChIKeySTTUFQBBDUDTQE-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.96
Rot. Bonds4

About 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole

1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole (PubChem CID 155697112) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole
PubChem CID155697112
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1
InChIInChI=1S/C20H22ClN3O2/c21-19-6-17(20-7-13-3-14(8-20)5-15(4-13)9-20)2-1-16(19)11-23-12-18(10-22-23)24(25)26/h1-2,6,10,12-15H,3-5,7-9,11H2
InChIKeySTTUFQBBDUDTQE-UHFFFAOYSA-N
XLogP4.96
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 3415934
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814
N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516008
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
2-chloro-4-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 62300486
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
CID 91823815
3-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481365
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19294891
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
CID 55046334

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole?
The IUPAC name of 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole (CID 155697112) is 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole?
The canonical SMILES for 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole is O=[N+]([O-])c1cnn(Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1.
What is the InChIKey of 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole?
The InChIKey is STTUFQBBDUDTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-19-6-17(20-7-13-3-14(8-20)5-15(4-13)9-20)2-1-16(19)11-23-12-18(10-22-23)24(25)26/h1-2,6,10,12-15H,3-5,7-9,11H2.
What are the key properties of 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole?
1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole has a molecular weight of 371.87 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole is sourced from PubChem (CID 155697112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).