4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid

C26H22ClN5O3 — CID 176771143

IUPAC4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc2cn(C)nc2c2cnn(Cc3ccc(Cl)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22ClN5O3/c1-15(17-5-7-18(8-6-17)26(34)35)29-25(33)21-11-19-14-31(2)30-23(19)22-12-28-32(24(21)22)13-16-3-9-20(27)10-4-16/h3-12,14-15H,13H2,1-2H3,(H,29,33)(H,34,35)/t15-/m0/s1
InChIKeyBBXGXNXPVLRIOS-HNNXBMFYSA-N
MW487.95 g/mol
LogP4.81
Rot. Bonds6

About 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771143) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID176771143
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC Name4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc2cn(C)nc2c2cnn(Cc3ccc(Cl)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22ClN5O3/c1-15(17-5-7-18(8-6-17)26(34)35)29-25(33)21-11-19-14-31(2)30-23(19)22-12-28-32(24(21)22)13-16-3-9-20(27)10-4-16/h3-12,14-15H,13H2,1-2H3,(H,29,33)(H,34,35)/t15-/m0/s1
InChIKeyBBXGXNXPVLRIOS-HNNXBMFYSA-N
XLogP4.81
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771791
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772991
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
1-[(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]indazole-6-carboxamide
CID 53084611
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]indazole-6-carboxamide
CID 95073114
4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772660
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772489
4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903620
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid (CID 176771143) is 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc2cn(C)nc2c2cnn(Cc3ccc(Cl)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BBXGXNXPVLRIOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-15(17-5-7-18(8-6-17)26(34)35)29-25(33)21-11-19-14-31(2)30-23(19)22-12-28-32(24(21)22)13-16-3-9-20(27)10-4-16/h3-12,14-15H,13H2,1-2H3,(H,29,33)(H,34,35)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 487.95 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).