4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid

C25H20N6O3 — CID 45377005

IUPAC4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cncnc3)cc2c1
InChIInChI=1S/C25H20N6O3/c1-31-23(10-22(30-31)24(32)28-11-15-2-4-16(5-3-15)25(33)34)17-6-7-20-18(8-17)9-21(29-20)19-12-26-14-27-13-19/h2-10,12-14,29H,11H2,1H3,(H,28,32)(H,33,34)
InChIKeyYMHMIBRQTUFFNZ-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.65
Rot. Bonds6

About 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 45377005) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID45377005
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cncnc3)cc2c1
InChIInChI=1S/C25H20N6O3/c1-31-23(10-22(30-31)24(32)28-11-15-2-4-16(5-3-15)25(33)34)17-6-7-20-18(8-17)9-21(29-20)19-12-26-14-27-13-19/h2-10,12-14,29H,11H2,1H3,(H,28,32)(H,33,34)
InChIKeyYMHMIBRQTUFFNZ-UHFFFAOYSA-N
XLogP3.65
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

Rizatriptan Benzoate
CID 77997
5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
SSTR3 Antagonist 3A
CID 86279005
4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10092260
2-(5-hydroxymethyl-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide
CID 71279453
US8785489, 4-[({[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 45376868
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 86766582
US10030027, Example 191B
CID 129243145
US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 135887081
US8785489, 4-{[({4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 135887183
US8785489, 4-{[({1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 135930332

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 45377005) is 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid is Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cncnc3)cc2c1.
What is the InChIKey of 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is YMHMIBRQTUFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-31-23(10-22(30-31)24(32)28-11-15-2-4-16(5-3-15)25(33)34)17-6-7-20-18(8-17)9-21(29-20)19-12-26-14-27-13-19/h2-10,12-14,29H,11H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 452.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45377005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).