4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C26H22N6O3 — CID 57394914

IUPAC4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)O)cc23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C26H22N6O3/c1-2-32-15-21(19-11-12-27-24-20(19)14-22(30-24)25(33)34)23(31-32)16-7-6-10-18(13-16)29-26(35)28-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,30)(H,33,34)(H2,28,29,35)
InChIKeySZODMJYILAJCRL-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.46
Rot. Bonds6

About 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 57394914) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID57394914
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)O)cc23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C26H22N6O3/c1-2-32-15-21(19-11-12-27-24-20(19)14-22(30-24)25(33)34)23(31-32)16-7-6-10-18(13-16)29-26(35)28-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,30)(H,33,34)(H2,28,29,35)
InChIKeySZODMJYILAJCRL-UHFFFAOYSA-N
XLogP5.46
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776652
2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776786
5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
SSTR3 Antagonist 3A
CID 86279005
4-[(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 845965
3-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 721046

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 57394914) is 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is CCn1cc(-c2ccnc3[nH]c(C(=O)O)cc23)c(-c2cccc(NC(=O)Nc3ccccc3)c2)n1.
What is the InChIKey of 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is SZODMJYILAJCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-2-32-15-21(19-11-12-27-24-20(19)14-22(30-24)25(33)34)23(31-32)16-7-6-10-18(13-16)29-26(35)28-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,30)(H,33,34)(H2,28,29,35).
What are the key properties of 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 466.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 57394914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).