4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid

C17H28FN3O2 — CID 167950449

IUPAC4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESCn1cc(CNCC2(F)CCC(C(=O)O)CC2)c(C(C)(C)C)n1
InChIInChI=1S/C17H28FN3O2/c1-16(2,3)14-13(10-21(4)20-14)9-19-11-17(18)7-5-12(6-8-17)15(22)23/h10,12,19H,5-9,11H2,1-4H3,(H,22,23)
InChIKeyVTYXROSSGBDRCY-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.79
Rot. Bonds5

About 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid

4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 167950449) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid
PubChem CID167950449
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Name4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESCn1cc(CNCC2(F)CCC(C(=O)O)CC2)c(C(C)(C)C)n1
InChIInChI=1S/C17H28FN3O2/c1-16(2,3)14-13(10-21(4)20-14)9-19-11-17(18)7-5-12(6-8-17)15(22)23/h10,12,19H,5-9,11H2,1-4H3,(H,22,23)
InChIKeyVTYXROSSGBDRCY-UHFFFAOYSA-N
XLogP2.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid (CID 167950449) is 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid is Cn1cc(CNCC2(F)CCC(C(=O)O)CC2)c(C(C)(C)C)n1.
What is the InChIKey of 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid?
The InChIKey is VTYXROSSGBDRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-16(2,3)14-13(10-21(4)20-14)9-19-11-17(18)7-5-12(6-8-17)15(22)23/h10,12,19H,5-9,11H2,1-4H3,(H,22,23).
What are the key properties of 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid?
4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 167950449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).