(2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C12H12F3N3O2 — CID 693938

IUPAC(2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccccc2N)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3N3O2/c1-7-6-11(20,12(13,14)15)18(17-7)10(19)8-4-2-3-5-9(8)16/h2-5,20H,6,16H2,1H3/t11-/m0/s1
InChIKeyPDOTYYFEEMHPRC-NSHDSACASA-N
MW287.24 g/mol
LogP1.74
Rot. Bonds1

About (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 693938) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID693938
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name(2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccccc2N)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H12F3N3O2/c1-7-6-11(20,12(13,14)15)18(17-7)10(19)8-4-2-3-5-9(8)16/h2-5,20H,6,16H2,1H3/t11-/m0/s1
InChIKeyPDOTYYFEEMHPRC-NSHDSACASA-N
XLogP1.74
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 578749
(2-chlorophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2859270
(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7409673
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 1205463
(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1097285
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 781829
[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 126009084
(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 1093085
ethyl 5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 4620847
(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2917296
(2-hydroxyphenyl)-[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 6615387

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 693938) is (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccccc2N)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is PDOTYYFEEMHPRC-NSHDSACASA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-7-6-11(20,12(13,14)15)18(17-7)10(19)8-4-2-3-5-9(8)16/h2-5,20H,6,16H2,1H3/t11-/m0/s1.
What are the key properties of (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 287.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 693938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).