5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide

C16H20ClN3O2 — CID 110001623

IUPAC5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C16H20ClN3O2/c1-10(2)14-13(15(17)20(3)19-14)16(22)18-12(9-21)11-7-5-4-6-8-11/h4-8,10,12,21H,9H2,1-3H3,(H,18,22)/t12-/m1/s1
InChIKeyPMZOORQYPDFUBS-GFCCVEGCSA-N
MW321.81 g/mol
LogP2.66
Rot. Bonds5

About 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide

5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide (PubChem CID 110001623) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
PubChem CID110001623
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1nn(C)c(Cl)c1C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C16H20ClN3O2/c1-10(2)14-13(15(17)20(3)19-14)16(22)18-12(9-21)11-7-5-4-6-8-11/h4-8,10,12,21H,9H2,1-3H3,(H,18,22)/t12-/m1/s1
InChIKeyPMZOORQYPDFUBS-GFCCVEGCSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-hydroxy-1-phenylethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 103772693
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CID 65204140
N-[(1R)-2-hydroxy-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 103772742
N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 103944559
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
4-amino-3-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrazole-5-carboxamide
CID 107861753
1-[(1R)-2-hydroxy-1-phenylethyl]-3-propan-2-ylurea
CID 103763270
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methylpyrazole-5-carboxamide
CID 107861729
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
2,6-difluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944481
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
2,6-difluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184322

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide (CID 110001623) is 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide is CC(C)c1nn(C)c(Cl)c1C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is PMZOORQYPDFUBS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-10(2)14-13(15(17)20(3)19-14)16(22)18-12(9-21)11-7-5-4-6-8-11/h4-8,10,12,21H,9H2,1-3H3,(H,18,22)/t12-/m1/s1.
What are the key properties of 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide?
5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 110001623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).