4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid

C35H33N5O4 — CID 100963446

IUPAC4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(-c3cccc(-c4nn(Cc5ccc(C(=O)O)cc5)c5c4CCCC5)n3)c3c2CCCC3)cc1
InChIInChI=1S/C35H33N5O4/c41-34(42)24-16-12-22(13-17-24)20-39-30-10-3-1-6-26(30)32(37-39)28-8-5-9-29(36-28)33-27-7-2-4-11-31(27)40(38-33)21-23-14-18-25(19-15-23)35(43)44/h5,8-9,12-19H,1-4,6-7,10-11,20-21H2,(H,41,42)(H,43,44)
InChIKeyKJQMGFARYWORGH-UHFFFAOYSA-N
MW587.68 g/mol
LogP6.06
Rot. Bonds8

About 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid

4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid (PubChem CID 100963446) has the molecular formula C35H33N5O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid
PubChem CID100963446
Molecular FormulaC35H33N5O4
Molecular Weight587.68 g/mol
Exact Mass587.25
IUPAC Name4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(-c3cccc(-c4nn(Cc5ccc(C(=O)O)cc5)c5c4CCCC5)n3)c3c2CCCC3)cc1
InChIInChI=1S/C35H33N5O4/c41-34(42)24-16-12-22(13-17-24)20-39-30-10-3-1-6-26(30)32(37-39)28-8-5-9-29(36-28)33-27-7-2-4-11-31(27)40(38-33)21-23-14-18-25(19-15-23)35(43)44/h5,8-9,12-19H,1-4,6-7,10-11,20-21H2,(H,41,42)(H,43,44)
InChIKeyKJQMGFARYWORGH-UHFFFAOYSA-N
XLogP6.06
TPSA123.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoic acid
CID 110458993
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 58713629
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole
CID 10614502
[4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 58267614
methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 58267515
1-benzyl-3-[(E)-prop-1-enyl]-4,5,6,7-tetrahydroindazole
CID 143116710
1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
4-phenyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]butanamide
CID 90614473
1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane
CID 143116778
N-(2-methylbutan-2-yl)-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 11631469

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid (CID 100963446) is 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nc(-c3cccc(-c4nn(Cc5ccc(C(=O)O)cc5)c5c4CCCC5)n3)c3c2CCCC3)cc1.
What is the InChIKey of 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid?
The InChIKey is KJQMGFARYWORGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4/c41-34(42)24-16-12-22(13-17-24)20-39-30-10-3-1-6-26(30)32(37-39)28-8-5-9-29(36-28)33-27-7-2-4-11-31(27)40(38-33)21-23-14-18-25(19-15-23)35(43)44/h5,8-9,12-19H,1-4,6-7,10-11,20-21H2,(H,41,42)(H,43,44).
What are the key properties of 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid?
4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid has a molecular weight of 587.68 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[6-[1-[(4-carboxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 100963446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).