4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid

C14H23N3O3 — CID 106499734

IUPAC4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCCCn2cccn2)CC1
InChIInChI=1S/C14H23N3O3/c18-13(19)12-3-5-14(20,6-4-12)11-15-7-1-9-17-10-2-8-16-17/h2,8,10,12,15,20H,1,3-7,9,11H2,(H,18,19)
InChIKeyUWOXYILAIZOMOB-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.87
Rot. Bonds7

About 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499734) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106499734
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCCCn2cccn2)CC1
InChIInChI=1S/C14H23N3O3/c18-13(19)12-3-5-14(20,6-4-12)11-15-7-1-9-17-10-2-8-16-17/h2,8,10,12,15,20H,1,3-7,9,11H2,(H,18,19)
InChIKeyUWOXYILAIZOMOB-UHFFFAOYSA-N
XLogP0.87
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499157
4-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784513
2-(3-pyrazol-1-ylpropylamino)cyclobutane-1-carboxylic acid
CID 103263462
1-(2-pyrazol-1-ylethylsulfamoyl)piperidine-4-carboxylic acid
CID 61462648
1-[2-(2-pyrazol-1-ylethylamino)acetyl]piperidine-4-carboxylic acid
CID 103247153
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-pyrazol-1-ylpropanamide
CID 65120280
4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid
CID 106036376
2-(1-hydroxycyclohexyl)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 111432305
4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499287
4-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499063
(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid
CID 103263443

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid (CID 106499734) is 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCCCn2cccn2)CC1.
What is the InChIKey of 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UWOXYILAIZOMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c18-13(19)12-3-5-14(20,6-4-12)11-15-7-1-9-17-10-2-8-16-17/h2,8,10,12,15,20H,1,3-7,9,11H2,(H,18,19).
What are the key properties of 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).