4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C15H25N3O2 — CID 106468068

IUPAC4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cc(CNCC2CCC(C(=O)O)CC2)cn1
InChIInChI=1S/C15H25N3O2/c1-11(2)18-10-13(9-17-18)8-16-7-12-3-5-14(6-4-12)15(19)20/h9-12,14,16H,3-8H2,1-2H3,(H,19,20)
InChIKeyBESDBVFNCQGWHT-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.44
Rot. Bonds6

About 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106468068) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106468068
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cc(CNCC2CCC(C(=O)O)CC2)cn1
InChIInChI=1S/C15H25N3O2/c1-11(2)18-10-13(9-17-18)8-16-7-12-3-5-14(6-4-12)15(19)20/h9-12,14,16H,3-8H2,1-2H3,(H,19,20)
InChIKeyBESDBVFNCQGWHT-UHFFFAOYSA-N
XLogP2.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxan-3-yl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 103660129
1-(1-methylpiperidin-2-yl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 114075415
1-(2-methyloxolan-3-yl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 114104938
4-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532822
2-cyclopropyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 115623017
5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114076043
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532484
N-[[1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]ethanamine
CID 104869799
2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 126967018

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106468068) is 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)n1cc(CNCC2CCC(C(=O)O)CC2)cn1.
What is the InChIKey of 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BESDBVFNCQGWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)18-10-13(9-17-18)8-16-7-12-3-5-14(6-4-12)15(19)20/h9-12,14,16H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106468068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).