1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid

C16H18FN3O4S — CID 53172500

IUPAC1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)nc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C16H18FN3O4S/c17-14-7-3-2-6-12(14)10-19-11-13(16(21)22)15(18-19)25(23,24)20-8-4-1-5-9-20/h2-3,6-7,11H,1,4-5,8-10H2,(H,21,22)
InChIKeyZDEBVVGENAYGAY-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.94
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid

1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid (PubChem CID 53172500) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid
PubChem CID53172500
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)nc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C16H18FN3O4S/c17-14-7-3-2-6-12(14)10-19-11-13(16(21)22)15(18-19)25(23,24)20-8-4-1-5-9-20/h2-3,6-7,11H,1,4-5,8-10H2,(H,21,22)
InChIKeyZDEBVVGENAYGAY-UHFFFAOYSA-N
XLogP1.94
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 122171724
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1-[(2-fluorophenyl)methyl]azepane;oxalic acid
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3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
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1-[(3-fluoro-2-pyridinyl)sulfonyl]azocane
CID 103299166
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(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
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3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
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CID 102919377
2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
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CID 4213467

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid (CID 53172500) is 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccccc2F)nc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid?
The InChIKey is ZDEBVVGENAYGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c17-14-7-3-2-6-12(14)10-19-11-13(16(21)22)15(18-19)25(23,24)20-8-4-1-5-9-20/h2-3,6-7,11H,1,4-5,8-10H2,(H,21,22).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid is sourced from PubChem (CID 53172500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).