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

C12H16F3N3O2 — CID 64776978

IUPAC2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(Cc1ccn(C2CCCC2)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)11(16,10(19)20)7-8-5-6-18(17-8)9-3-1-2-4-9/h5-6,9H,1-4,7,16H2,(H,19,20)
InChIKeyJWUWVMLRHIRRBL-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.89
Rot. Bonds4

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

2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 64776978) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID64776978
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(Cc1ccn(C2CCCC2)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)11(16,10(19)20)7-8-5-6-18(17-8)9-3-1-2-4-9/h5-6,9H,1-4,7,16H2,(H,19,20)
InChIKeyJWUWVMLRHIRRBL-UHFFFAOYSA-N
XLogP1.89
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 64776978) is 2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid is NC(Cc1ccn(C2CCCC2)n1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is JWUWVMLRHIRRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)11(16,10(19)20)7-8-5-6-18(17-8)9-3-1-2-4-9/h5-6,9H,1-4,7,16H2,(H,19,20).
What are the key properties of 2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-amino-2-[(1-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.89, 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-cyclopentylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 64776978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).