2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid

C17H19FN2O3S — CID 142694776

IUPAC2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
SMILESO=S(=O)(O)C=Cc1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1
InChIInChI=1S/C17H19FN2O3S/c18-14-6-3-4-12(11-14)10-13-5-1-2-7-15-16(19-20-17(13)15)8-9-24(21,22)23/h3-4,6,8-9,11,13H,1-2,5,7,10H2,(H,19,20)(H,21,22,23)/t13-/m1/s1
InChIKeyZQHBXHKCLMHKAH-CYBMUJFWSA-N
MW350.41 g/mol
LogP3.46
Rot. Bonds4

About 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid

2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid (PubChem CID 142694776) has the molecular formula C17H19FN2O3S and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid.

Molecular Properties

Compound Name2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
PubChem CID142694776
Molecular FormulaC17H19FN2O3S
Molecular Weight350.41 g/mol
Exact Mass350.11
IUPAC Name2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
SMILESO=S(=O)(O)C=Cc1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1
InChIInChI=1S/C17H19FN2O3S/c18-14-6-3-4-12(11-14)10-13-5-1-2-7-15-16(19-20-17(13)15)8-9-24(21,22)23/h3-4,6,8-9,11,13H,1-2,5,7,10H2,(H,19,20)(H,21,22,23)/t13-/m1/s1
InChIKeyZQHBXHKCLMHKAH-CYBMUJFWSA-N
XLogP3.46
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
CID 87590482
(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 87636272
(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 87635252
2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
CID 66614816
(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonic acid
CID 87717009
(E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal
CID 163796733
[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 66647509
(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 70827672
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 58882557
(3R)-3-[(3-fluorophenyl)methyl]piperidin-2-one
CID 124592992
2-[7-[(3-fluorophenyl)methyl]-2,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]ethanesulfonic acid
CID 142692179
N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 158611893

Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid?
The IUPAC name of 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid (CID 142694776) is 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid.
What is the SMILES notation for 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid?
The canonical SMILES for 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid is O=S(=O)(O)C=Cc1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1.
What is the InChIKey of 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid?
The InChIKey is ZQHBXHKCLMHKAH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c18-14-6-3-4-12(11-14)10-13-5-1-2-7-15-16(19-20-17(13)15)8-9-24(21,22)23/h3-4,6,8-9,11,13H,1-2,5,7,10H2,(H,19,20)(H,21,22,23)/t13-/m1/s1.
What are the key properties of 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid?
2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid has a molecular weight of 350.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid is sourced from PubChem (CID 142694776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).