[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate

C23H25ClFN5O4 — CID 19291880

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)O/N=C(\N)c4ccc(F)cc4)(C3)C1)C2
InChIInChI=1S/C23H25ClFN5O4/c1-13-19(24)21(30(32)33)27-29(13)23-9-14-6-15(10-23)8-22(7-14,12-23)11-18(31)34-28-20(26)16-2-4-17(25)5-3-16/h2-5,14-15H,6-12H2,1H3,(H2,26,28)
InChIKeyWMLLDSKYKIQSQH-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.44
Rot. Bonds6

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate (PubChem CID 19291880) has the molecular formula C23H25ClFN5O4 and a molecular weight of 489.94 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
PubChem CID19291880
Molecular FormulaC23H25ClFN5O4
Molecular Weight489.94 g/mol
Exact Mass489.16
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)O/N=C(\N)c4ccc(F)cc4)(C3)C1)C2
InChIInChI=1S/C23H25ClFN5O4/c1-13-19(24)21(30(32)33)27-29(13)23-9-14-6-15(10-23)8-22(7-14,12-23)11-18(31)34-28-20(26)16-2-4-17(25)5-3-16/h2-5,14-15H,6-12H2,1H3,(H2,26,28)
InChIKeyWMLLDSKYKIQSQH-UHFFFAOYSA-N
XLogP4.44
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19296049
2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
CID 1257596
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19327403
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19399701
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19336039
[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19290042
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-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19411007
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336477
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284293
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19329889
3-[5-[[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330562

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate (CID 19291880) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate is Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)O/N=C(\N)c4ccc(F)cc4)(C3)C1)C2.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate?
The InChIKey is WMLLDSKYKIQSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O4/c1-13-19(24)21(30(32)33)27-29(13)23-9-14-6-15(10-23)8-22(7-14,12-23)11-18(31)34-28-20(26)16-2-4-17(25)5-3-16/h2-5,14-15H,6-12H2,1H3,(H2,26,28).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate has a molecular weight of 489.94 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate is sourced from PubChem (CID 19291880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).