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

C25H20N6O3 — CID 66989094

IUPAC4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ncccn3)cc2c1
InChIInChI=1S/C25H20N6O3/c1-31-22(13-21(30-31)24(32)28-14-15-3-5-16(6-4-15)25(33)34)17-7-8-19-18(11-17)12-20(29-19)23-26-9-2-10-27-23/h2-13,29H,14H2,1H3,(H,28,32)(H,33,34)
InChIKeyLQGGGMNYWAAXAT-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.65
Rot. Bonds6

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

4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 66989094) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID66989094
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ncccn3)cc2c1
InChIInChI=1S/C25H20N6O3/c1-31-22(13-21(30-31)24(32)28-14-15-3-5-16(6-4-15)25(33)34)17-7-8-19-18(11-17)12-20(29-19)23-26-9-2-10-27-23/h2-13,29H,14H2,1H3,(H,28,32)(H,33,34)
InChIKeyLQGGGMNYWAAXAT-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 66989094) is 4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-methyl-5-(2-pyrimidin-2-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(-c3ncccn3)cc2c1.
What is the InChIKey of 4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LQGGGMNYWAAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-31-22(13-21(30-31)24(32)28-14-15-3-5-16(6-4-15)25(33)34)17-7-8-19-18(11-17)12-20(29-19)23-26-9-2-10-27-23/h2-13,29H,14H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 4-[[[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-methyl-5-(2-pyrimidin-2-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-2-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 66989094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).