ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate

C19H16N4O2 — CID 57477744

IUPACethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(-c3ccnc4[nH]ccc34)cn2)cc1
InChIInChI=1S/C19H16N4O2/c1-2-25-19(24)13-3-5-15(6-4-13)23-12-14(11-22-23)16-7-9-20-18-17(16)8-10-21-18/h3-12H,2H2,1H3,(H,20,21)
InChIKeyPAPGIWIOUQVRHS-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.59
Rot. Bonds4

About ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate

ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate (PubChem CID 57477744) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate
PubChem CID57477744
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Nameethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(-c3ccnc4[nH]ccc34)cn2)cc1
InChIInChI=1S/C19H16N4O2/c1-2-25-19(24)13-3-5-15(6-4-13)23-12-14(11-22-23)16-7-9-20-18-17(16)8-10-21-18/h3-12H,2H2,1H3,(H,20,21)
InChIKeyPAPGIWIOUQVRHS-UHFFFAOYSA-N
XLogP3.59
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
ethyl 4-(4-cyanopyrazol-1-yl)benzoate
CID 174605681
4-(1-propylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90697312
5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 87620483
ethyl 4-[4-(4-aminopyrazol-1-yl)pyrazol-1-yl]benzoate
CID 17383699
methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate
CID 57477704
4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 71143541
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
ethyl 1-(4-acetamidophenyl)pyrazole-4-carboxylate
CID 155434676
N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
CID 157086437
3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid
CID 66597387
4-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 57477711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate (CID 57477744) is ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(-c3ccnc4[nH]ccc34)cn2)cc1.
What is the InChIKey of ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate?
The InChIKey is PAPGIWIOUQVRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-2-25-19(24)13-3-5-15(6-4-13)23-12-14(11-22-23)16-7-9-20-18-17(16)8-10-21-18/h3-12H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate?
ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate has a molecular weight of 332.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 57477744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).