4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid

C20H30ClN3O3 — CID 172785552

IUPAC4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid
SMILESNC1C2CC3CC1CC(O)(C3)C2.O=C(O)c1cnn(C2CCCCC2)c1Cl
InChIInChI=1S/C10H13ClN2O2.C10H17NO/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7;11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-7H,1-5H2,(H,14,15);6-9,12H,1-5,11H2
InChIKeyOVOCWSBYSMGFBL-UHFFFAOYSA-N
MW395.93 g/mol
LogP3.62
Rot. Bonds2

About 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid

4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid (PubChem CID 172785552) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid
PubChem CID172785552
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid
SMILESNC1C2CC3CC1CC(O)(C3)C2.O=C(O)c1cnn(C2CCCCC2)c1Cl
InChIInChI=1S/C10H13ClN2O2.C10H17NO/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7;11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-7H,1-5H2,(H,14,15);6-9,12H,1-5,11H2
InChIKeyOVOCWSBYSMGFBL-UHFFFAOYSA-N
XLogP3.62
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid?
The IUPAC name of 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid (CID 172785552) is 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid.
What is the SMILES notation for 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid?
The canonical SMILES for 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid is NC1C2CC3CC1CC(O)(C3)C2.O=C(O)c1cnn(C2CCCCC2)c1Cl.
What is the InChIKey of 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid?
The InChIKey is OVOCWSBYSMGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2.C10H17NO/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7;11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-7H,1-5H2,(H,14,15);6-9,12H,1-5,11H2.
What are the key properties of 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid?
4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid has a molecular weight of 395.93 g/mol, XLogP of 3.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid is sourced from PubChem (CID 172785552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).