4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide

C27H30N4O2 — CID 108753823

IUPAC4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide
SMILESCc1nn(-c2ccccc2)c2ncc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C27H30N4O2/c1-19-24-17-21(18-28-26(24)31(30-19)22-9-6-5-7-10-22)29-25(32)11-8-16-33-23-14-12-20(13-15-23)27(2,3)4/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3,(H,29,32)
InChIKeyQKWICOPGHMLUFU-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.82
Rot. Bonds7

About 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide

4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide (PubChem CID 108753823) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide
PubChem CID108753823
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide
SMILESCc1nn(-c2ccccc2)c2ncc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C27H30N4O2/c1-19-24-17-21(18-28-26(24)31(30-19)22-9-6-5-7-10-22)29-25(32)11-8-16-33-23-14-12-20(13-15-23)27(2,3)4/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3,(H,29,32)
InChIKeyQKWICOPGHMLUFU-UHFFFAOYSA-N
XLogP5.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide
CID 108753832
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-4-naphthalen-2-yloxybutanamide
CID 108753826
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)octadecanamide
CID 108730069
4-ethoxy-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 108753755
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 139018825
4-fluoro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 108753718
2,4-dichloro-N-[2-[(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)amino]-2-oxoethyl]benzamide
CID 108753739
2-(4-tert-butylphenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 24543226
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
4-(4-tert-butylphenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 19173834
2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 108730037
(2R,5R)-5-methyl-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)oxolane-2-carboxamide
CID 136587864

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide (CID 108753823) is 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide is Cc1nn(-c2ccccc2)c2ncc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide?
The InChIKey is QKWICOPGHMLUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-24-17-21(18-28-26(24)31(30-19)22-9-6-5-7-10-22)29-25(32)11-8-16-33-23-14-12-20(13-15-23)27(2,3)4/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3,(H,29,32).
What are the key properties of 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide?
4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide has a molecular weight of 442.56 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)butanamide is sourced from PubChem (CID 108753823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).