N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide

C19H14BrN5O2 — CID 126663627

IUPACN-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(C=O)c1nn(-c2ccnc3[nH]ccc23)cc1Br
InChIInChI=1S/C19H14BrN5O2/c1-12-4-2-3-5-13(12)19(27)24(11-26)18-15(20)10-25(23-18)16-7-9-22-17-14(16)6-8-21-17/h2-11H,1H3,(H,21,22)
InChIKeyHZWKMHRGJGNPEQ-UHFFFAOYSA-N
MW424.26 g/mol
LogP3.62
Rot. Bonds4

About N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide

N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide (PubChem CID 126663627) has the molecular formula C19H14BrN5O2 and a molecular weight of 424.26 g/mol. Its IUPAC name is N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide
PubChem CID126663627
Molecular FormulaC19H14BrN5O2
Molecular Weight424.26 g/mol
Exact Mass423.03
IUPAC NameN-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(C=O)c1nn(-c2ccnc3[nH]ccc23)cc1Br
InChIInChI=1S/C19H14BrN5O2/c1-12-4-2-3-5-13(12)19(27)24(11-26)18-15(20)10-25(23-18)16-7-9-22-17-14(16)6-8-21-17/h2-11H,1H3,(H,21,22)
InChIKeyHZWKMHRGJGNPEQ-UHFFFAOYSA-N
XLogP3.62
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide?
The IUPAC name of N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide (CID 126663627) is N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide.
What is the SMILES notation for N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide?
The canonical SMILES for N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide is Cc1ccccc1C(=O)N(C=O)c1nn(-c2ccnc3[nH]ccc23)cc1Br.
What is the InChIKey of N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide?
The InChIKey is HZWKMHRGJGNPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O2/c1-12-4-2-3-5-13(12)19(27)24(11-26)18-15(20)10-25(23-18)16-7-9-22-17-14(16)6-8-21-17/h2-11H,1H3,(H,21,22).
What are the key properties of N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide?
N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide has a molecular weight of 424.26 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-N-formyl-2-methylbenzamide is sourced from PubChem (CID 126663627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).