1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole

C23H21F3N3O4S- — CID 77189631

IUPAC1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole
SMILESO=C(O)CCn1ncc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)S(=O)[O-]
InChIInChI=1S/C23H22F3N3O4S/c24-23(25,26)17-4-1-3-16(13-17)15-7-9-18(10-8-15)29(34(32)33)21-6-2-5-20-19(21)14-27-28(20)12-11-22(30)31/h1,3-4,7-10,13-14,21H,2,5-6,11-12H2,(H,30,31)(H,32,33)/p-1
InChIKeyFVVICNHGHKUOKN-UHFFFAOYSA-M
MW492.50 g/mol
LogP4.72
Rot. Bonds7

About 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole

1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole (PubChem CID 77189631) has the molecular formula C23H21F3N3O4S- and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole
PubChem CID77189631
Molecular FormulaC23H21F3N3O4S-
Molecular Weight492.50 g/mol
Exact Mass492.12
IUPAC Name1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole
SMILESO=C(O)CCn1ncc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)S(=O)[O-]
InChIInChI=1S/C23H22F3N3O4S/c24-23(25,26)17-4-1-3-16(13-17)15-7-9-18(10-8-15)29(34(32)33)21-6-2-5-20-19(21)14-27-28(20)12-11-22(30)31/h1,3-4,7-10,13-14,21H,2,5-6,11-12H2,(H,30,31)(H,32,33)/p-1
InChIKeyFVVICNHGHKUOKN-UHFFFAOYSA-M
XLogP4.72
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
CID 66782802
1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole
CID 66782900
1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
CID 90998054
1-[2-[2-[4-[4-(3,5-dimethylphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]oxy-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazole
CID 123958831
5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene
CID 67182587
3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 75082165
3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 59152897
5-(carboxymethoxy)-1-[4-(4-hydroxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
CID 66633865
5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
CID 66633469
2-[(4R)-4-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610870
2-[4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66773883
methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
CID 66773006

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole (CID 77189631) is 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole is O=C(O)CCn1ncc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)S(=O)[O-].
What is the InChIKey of 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole?
The InChIKey is FVVICNHGHKUOKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22F3N3O4S/c24-23(25,26)17-4-1-3-16(13-17)15-7-9-18(10-8-15)29(34(32)33)21-6-2-5-20-19(21)14-27-28(20)12-11-22(30)31/h1,3-4,7-10,13-14,21H,2,5-6,11-12H2,(H,30,31)(H,32,33)/p-1.
What are the key properties of 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole?
1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole has a molecular weight of 492.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 77189631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).