(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid

C18H21FN2O3S — CID 87636272

IUPAC(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
SMILESCn1nc(/C=C/S(=O)(=O)O)c2c1C(Cc1cccc(F)c1)CCCC2
InChIInChI=1S/C18H21FN2O3S/c1-21-18-14(11-13-5-4-7-15(19)12-13)6-2-3-8-16(18)17(20-21)9-10-25(22,23)24/h4-5,7,9-10,12,14H,2-3,6,8,11H2,1H3,(H,22,23,24)/b10-9+
InChIKeyZVIHVENVKMQYCH-MDZDMXLPSA-N
MW364.44 g/mol
LogP3.47
Rot. Bonds4

About (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid

(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid (PubChem CID 87636272) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid.

Molecular Properties

Compound Name(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
PubChem CID87636272
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
SMILESCn1nc(/C=C/S(=O)(=O)O)c2c1C(Cc1cccc(F)c1)CCCC2
InChIInChI=1S/C18H21FN2O3S/c1-21-18-14(11-13-5-4-7-15(19)12-13)6-2-3-8-16(18)17(20-21)9-10-25(22,23)24/h4-5,7,9-10,12,14H,2-3,6,8,11H2,1H3,(H,22,23,24)/b10-9+
InChIKeyZVIHVENVKMQYCH-MDZDMXLPSA-N
XLogP3.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid?
The IUPAC name of (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid (CID 87636272) is (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid.
What is the SMILES notation for (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid?
The canonical SMILES for (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid is Cn1nc(/C=C/S(=O)(=O)O)c2c1C(Cc1cccc(F)c1)CCCC2.
What is the InChIKey of (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid?
The InChIKey is ZVIHVENVKMQYCH-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-21-18-14(11-13-5-4-7-15(19)12-13)6-2-3-8-16(18)17(20-21)9-10-25(22,23)24/h4-5,7,9-10,12,14H,2-3,6,8,11H2,1H3,(H,22,23,24)/b10-9+.
What are the key properties of (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid?
(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid has a molecular weight of 364.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid is sourced from PubChem (CID 87636272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).