2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid

C16H20ClN3O4 — CID 1257596

IUPAC2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12C[C@@H]3C[C@@H](CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C16H20ClN3O4/c1-9-13(17)14(20(23)24)18-19(9)16-5-10-2-11(6-16)4-15(3-10,8-16)7-12(21)22/h10-11H,2-8H2,1H3,(H,21,22)/t10-,11+,15?,16?
InChIKeyFFOUCKPQFNFKTL-IUOZQUQDSA-N
MW353.81 g/mol
LogP3.52
Rot. Bonds4

About 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid

2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid (PubChem CID 1257596) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
PubChem CID1257596
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12C[C@@H]3C[C@@H](CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C16H20ClN3O4/c1-9-13(17)14(20(23)24)18-19(9)16-5-10-2-11(6-16)4-15(3-10,8-16)7-12(21)22/h10-11H,2-8H2,1H3,(H,21,22)/t10-,11+,15?,16?
InChIKeyFFOUCKPQFNFKTL-IUOZQUQDSA-N
XLogP3.52
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid (CID 1257596) is 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid is Cc1c(Cl)c([N+](=O)[O-])nn1C12C[C@@H]3C[C@@H](CC(CC(=O)O)(C3)C1)C2.
What is the InChIKey of 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid?
The InChIKey is FFOUCKPQFNFKTL-IUOZQUQDSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-9-13(17)14(20(23)24)18-19(9)16-5-10-2-11(6-16)4-15(3-10,8-16)7-12(21)22/h10-11H,2-8H2,1H3,(H,21,22)/t10-,11+,15?,16?.
What are the key properties of 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid?
2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid has a molecular weight of 353.81 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid is sourced from PubChem (CID 1257596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).