4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole

C17H16N2O2S — CID 97000917

IUPAC4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole
SMILESCOc1ccccc1[S@@](=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H16N2O2S/c1-21-16-9-5-6-10-17(16)22(20)13-14-11-18-19(12-14)15-7-3-2-4-8-15/h2-12H,13H2,1H3/t22-/m0/s1
InChIKeyBWBLNXALSNRHMI-QFIPXVFZSA-N
MW312.39 g/mol
LogP3.19
Rot. Bonds5

About 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole

4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole (PubChem CID 97000917) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole
PubChem CID97000917
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole
SMILESCOc1ccccc1[S@@](=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H16N2O2S/c1-21-16-9-5-6-10-17(16)22(20)13-14-11-18-19(12-14)15-7-3-2-4-8-15/h2-12H,13H2,1H3/t22-/m0/s1
InChIKeyBWBLNXALSNRHMI-QFIPXVFZSA-N
XLogP3.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methoxyphenyl)methylsulfinylmethyl]-1-phenylpyrazole
CID 75426285
1-phenyl-4-[[(R)-[(1R)-1-phenylpropyl]sulfinyl]methyl]pyrazole
CID 97025916
N-[1-(2-methoxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 16622310
4-[[3-(2-methoxyphenoxy)azetidin-1-yl]methyl]-1-phenylpyrazole
CID 56915280
2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 106700638
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 18135903
1-phenyl-4-propylpyrazole
CID 12902534
2-(2-methoxyethoxy)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55996337
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 60589279
2-[(1-phenylpyrazol-4-yl)methoxy]phenol
CID 43332182
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 43823571
(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
CID 46546914

Frequently Asked Questions

What is the IUPAC name of 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole?
The IUPAC name of 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole (CID 97000917) is 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole is COc1ccccc1[S@@](=O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole?
The InChIKey is BWBLNXALSNRHMI-QFIPXVFZSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-16-9-5-6-10-17(16)22(20)13-14-11-18-19(12-14)15-7-3-2-4-8-15/h2-12H,13H2,1H3/t22-/m0/s1.
What are the key properties of 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole?
4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole has a molecular weight of 312.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole is sourced from PubChem (CID 97000917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).