2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid

C13H18F3N3O2 — CID 64776979

IUPAC2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(Cc1ccn(C2CCCCC2)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)12(17,11(20)21)8-9-6-7-19(18-9)10-4-2-1-3-5-10/h6-7,10H,1-5,8,17H2,(H,20,21)
InChIKeyAUUUFKMZNBIRFF-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.28
Rot. Bonds4

About 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid

2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 64776979) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID64776979
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(Cc1ccn(C2CCCCC2)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)12(17,11(20)21)8-9-6-7-19(18-9)10-4-2-1-3-5-10/h6-7,10H,1-5,8,17H2,(H,20,21)
InChIKeyAUUUFKMZNBIRFF-UHFFFAOYSA-N
XLogP2.28
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-3-(1-cyclohexylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487284
2-(aminomethyl)-2-[(1-cyclopentylpyrazol-3-yl)methyl]butanoic acid
CID 106487455
2-(aminomethyl)-2-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylpentanoic acid
CID 106489091
(2S)-2-amino-3-(1-cyclohexylpyrazol-3-yl)propanoic acid
CID 106702721
3-amino-1-(1-cyclohexylpyrazol-3-yl)-3-ethylpentan-2-one
CID 116592808
1-(1-cyclopentylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one
CID 79952722
1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 66026844
6-(1-cyclohexylpyrazol-3-yl)-2,2-dimethylhexan-3-one
CID 64777572
2-[(2-amino-2-oxoethyl)-[(1-cyclohexylpyrazol-3-yl)methyl]amino]acetic acid
CID 107440267
4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79131684
3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole
CID 66050139
4-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64783426

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 64776979) is 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid is NC(Cc1ccn(C2CCCCC2)n1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is AUUUFKMZNBIRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)12(17,11(20)21)8-9-6-7-19(18-9)10-4-2-1-3-5-10/h6-7,10H,1-5,8,17H2,(H,20,21).
What are the key properties of 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 64776979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).