2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid

C14H15N3O2S — CID 60920769

IUPAC2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2cnn(-c3ccccc3)c2)N1
InChIInChI=1S/C14H15N3O2S/c18-14(19)12-6-7-20-13(16-12)10-8-15-17(9-10)11-4-2-1-3-5-11/h1-5,8-9,12-13,16H,6-7H2,(H,18,19)
InChIKeyBKOONZMUOIOAMI-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.05
Rot. Bonds3

About 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid

2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid (PubChem CID 60920769) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
PubChem CID60920769
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2cnn(-c3ccccc3)c2)N1
InChIInChI=1S/C14H15N3O2S/c18-14(19)12-6-7-20-13(16-12)10-8-15-17(9-10)11-4-2-1-3-5-11/h1-5,8-9,12-13,16H,6-7H2,(H,18,19)
InChIKeyBKOONZMUOIOAMI-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
CID 54933770
2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid
CID 130524716
2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid
CID 54932533
2-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60790945
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24609824
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784885
N-cyclopropyl-N-(2-hydroxyethyl)-1-phenylpyrazole-4-carboxamide
CID 43576931
2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid
CID 115350952
trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride
CID 170910890
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2-cyclohexyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 43340159

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid (CID 60920769) is 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid is O=C(O)C1CCSC(c2cnn(-c3ccccc3)c2)N1.
What is the InChIKey of 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid?
The InChIKey is BKOONZMUOIOAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-14(19)12-6-7-20-13(16-12)10-8-15-17(9-10)11-4-2-1-3-5-11/h1-5,8-9,12-13,16H,6-7H2,(H,18,19).
What are the key properties of 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid?
2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 60920769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).