1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H19ClF3N3O3 — CID 59240121

IUPAC1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H19ClF3N3O3/c1-31-12-15(19(29)13-7-3-2-4-8-13)26-20(30)17-11-18(21(23,24)25)27-28(17)16-10-6-5-9-14(16)22/h2-11,15,19,29H,12H2,1H3,(H,26,30)/t15-,19-/m0/s1
InChIKeyCLGZWSTZVRJPEI-KXBFYZLASA-N
MW453.85 g/mol
LogP4.02
Rot. Bonds7

About 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59240121) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59240121
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H19ClF3N3O3/c1-31-12-15(19(29)13-7-3-2-4-8-13)26-20(30)17-11-18(21(23,24)25)27-28(17)16-10-6-5-9-14(16)22/h2-11,15,19,29H,12H2,1H3,(H,26,30)/t15-,19-/m0/s1
InChIKeyCLGZWSTZVRJPEI-KXBFYZLASA-N
XLogP4.02
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59240121) is 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COC[C@H](NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl)[C@@H](O)c1ccccc1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CLGZWSTZVRJPEI-KXBFYZLASA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-31-12-15(19(29)13-7-3-2-4-8-13)26-20(30)17-11-18(21(23,24)25)27-28(17)16-10-6-5-9-14(16)22/h2-11,15,19,29H,12H2,1H3,(H,26,30)/t15-,19-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 453.85 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59240121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).