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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).