3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid

C25H24N4O3 — CID 67006426

IUPAC3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)c1c[nH]c2nccc(-c3cccc(C=CC(=O)O)c3)c12
InChIInChI=1S/C25H24N4O3/c1-25(2,3)20-13-19(29(4)28-20)23(32)18-14-27-24-22(18)17(10-11-26-24)16-7-5-6-15(12-16)8-9-21(30)31/h5-14H,1-4H3,(H,26,27)(H,30,31)
InChIKeyUCFHZXZPYURFLE-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.59
Rot. Bonds5

About 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid

3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid (PubChem CID 67006426) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
PubChem CID67006426
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)c1c[nH]c2nccc(-c3cccc(C=CC(=O)O)c3)c12
InChIInChI=1S/C25H24N4O3/c1-25(2,3)20-13-19(29(4)28-20)23(32)18-14-27-24-22(18)17(10-11-26-24)16-7-5-6-15(12-16)8-9-21(30)31/h5-14H,1-4H3,(H,26,27)(H,30,31)
InChIKeyUCFHZXZPYURFLE-UHFFFAOYSA-N
XLogP4.59
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid (CID 67006426) is 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid is Cn1nc(C(C)(C)C)cc1C(=O)c1c[nH]c2nccc(-c3cccc(C=CC(=O)O)c3)c12.
What is the InChIKey of 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is UCFHZXZPYURFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-25(2,3)20-13-19(29(4)28-20)23(32)18-14-27-24-22(18)17(10-11-26-24)16-7-5-6-15(12-16)8-9-21(30)31/h5-14H,1-4H3,(H,26,27)(H,30,31).
What are the key properties of 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid?
3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67006426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).