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

C18H14N4O2 — CID 57477704

IUPACmethyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnn(-c3ccnc4[nH]ccc34)c2)c1
InChIInChI=1S/C18H14N4O2/c1-24-18(23)13-4-2-3-12(9-13)14-10-21-22(11-14)16-6-8-20-17-15(16)5-7-19-17/h2-11H,1H3,(H,19,20)
InChIKeySZEJCHIVRRIMNY-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.20
Rot. Bonds3

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

methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate (PubChem CID 57477704) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate
PubChem CID57477704
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Namemethyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnn(-c3ccnc4[nH]ccc34)c2)c1
InChIInChI=1S/C18H14N4O2/c1-24-18(23)13-4-2-3-12(9-13)14-10-21-22(11-14)16-6-8-20-17-15(16)5-7-19-17/h2-11H,1H3,(H,19,20)
InChIKeySZEJCHIVRRIMNY-UHFFFAOYSA-N
XLogP3.20
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate
CID 57477744
[3-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]phenyl]methanol
CID 57480641
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-[2-(hydroxymethyl)-4-pyridinyl]benzoate
CID 69489732
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57482985
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362
5-(3-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 50998562
methyl 4-(3-acetylphenyl)pyridine-2-carboxylate
CID 164543652

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate?
The IUPAC name of methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate (CID 57477704) is methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate is COC(=O)c1cccc(-c2cnn(-c3ccnc4[nH]ccc34)c2)c1.
What is the InChIKey of methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate?
The InChIKey is SZEJCHIVRRIMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-24-18(23)13-4-2-3-12(9-13)14-10-21-22(11-14)16-6-8-20-17-15(16)5-7-19-17/h2-11H,1H3,(H,19,20).
What are the key properties of methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate?
methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate has a molecular weight of 318.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]benzoate is sourced from PubChem (CID 57477704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).