4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid

C26H21N5O3 — CID 58506110

IUPAC4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
SMILESCn1nc(C(=O)CCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cncnc3)cc2c1
InChIInChI=1S/C26H21N5O3/c1-31-24(12-23(30-31)25(32)9-4-16-2-5-17(6-3-16)26(33)34)18-7-8-21-19(10-18)11-22(29-21)20-13-27-15-28-14-20/h2-3,5-8,10-15,29H,4,9H2,1H3,(H,33,34)
InChIKeyICTMCUFANYSRLF-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.54
Rot. Bonds7

About 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid

4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid (PubChem CID 58506110) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
PubChem CID58506110
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
SMILESCn1nc(C(=O)CCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cncnc3)cc2c1
InChIInChI=1S/C26H21N5O3/c1-31-24(12-23(30-31)25(32)9-4-16-2-5-17(6-3-16)26(33)34)18-7-8-21-19(10-18)11-22(29-21)20-13-27-15-28-14-20/h2-3,5-8,10-15,29H,4,9H2,1H3,(H,33,34)
InChIKeyICTMCUFANYSRLF-UHFFFAOYSA-N
XLogP4.54
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
CID 161165798
4-[[[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 86766582
4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 56850410
3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one
CID 58506035
5-(1H-indazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357229
5-(5-hydroxy-1H-indol-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 136985793
1-methyl-5-(5-methyl-1H-indol-2-yl)pyrazole-3-carboxylic acid
CID 136985778
1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 135887171
5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117494173
5-(2-ethyl-3H-benzimidazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 82501989
2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 45377138
5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111419

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid (CID 58506110) is 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid is Cn1nc(C(=O)CCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cncnc3)cc2c1.
What is the InChIKey of 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid?
The InChIKey is ICTMCUFANYSRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-31-24(12-23(30-31)25(32)9-4-16-2-5-17(6-3-16)26(33)34)18-7-8-21-19(10-18)11-22(29-21)20-13-27-15-28-14-20/h2-3,5-8,10-15,29H,4,9H2,1H3,(H,33,34).
What are the key properties of 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid?
4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid has a molecular weight of 451.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 58506110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).