2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

C22H18FN5O4 — CID 19484964

IUPAC2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21
InChIInChI=1S/C22H18FN5O4/c1-13-21-17(14-3-5-15(23)6-4-14)9-10-24-22(21)27(26-13)12-20(29)25-18-8-7-16(28(30)31)11-19(18)32-2/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyDNINXKRPKMPMAT-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 19484964) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID19484964
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Name2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21
InChIInChI=1S/C22H18FN5O4/c1-13-21-17(14-3-5-15(23)6-4-14)9-10-24-22(21)27(26-13)12-20(29)25-18-8-7-16(28(30)31)11-19(18)32-2/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyDNINXKRPKMPMAT-UHFFFAOYSA-N
XLogP4.10
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470018
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485061
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489165
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19485141
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19484881
N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481785
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484935
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19485119
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485123
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505956
N-(2-methoxy-4-nitrophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7713097

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 19484964) is 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C)c2c(-c3ccc(F)cc3)ccnc21.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is DNINXKRPKMPMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c1-13-21-17(14-3-5-15(23)6-4-14)9-10-24-22(21)27(26-13)12-20(29)25-18-8-7-16(28(30)31)11-19(18)32-2/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 435.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 19484964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).