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

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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).