N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide

C21H21FN4O3 — CID 75420468

IUPACN-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
SMILESCOc1ccc(NC(C)=O)c(NC(=O)c2ccc(-n3nc(C)cc3C)c(F)c2)c1
InChIInChI=1S/C21H21FN4O3/c1-12-9-13(2)26(25-12)20-8-5-15(10-17(20)22)21(28)24-19-11-16(29-4)6-7-18(19)23-14(3)27/h5-11H,1-4H3,(H,23,27)(H,24,28)
InChIKeyCJSIFQARQKKDOO-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.85
Rot. Bonds5

About N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide

N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide (PubChem CID 75420468) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
PubChem CID75420468
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
SMILESCOc1ccc(NC(C)=O)c(NC(=O)c2ccc(-n3nc(C)cc3C)c(F)c2)c1
InChIInChI=1S/C21H21FN4O3/c1-12-9-13(2)26(25-12)20-8-5-15(10-17(20)22)21(28)24-19-11-16(29-4)6-7-18(19)23-14(3)27/h5-11H,1-4H3,(H,23,27)(H,24,28)
InChIKeyCJSIFQARQKKDOO-UHFFFAOYSA-N
XLogP3.85
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide?
The IUPAC name of N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide (CID 75420468) is N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide?
The canonical SMILES for N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide is COc1ccc(NC(C)=O)c(NC(=O)c2ccc(-n3nc(C)cc3C)c(F)c2)c1.
What is the InChIKey of N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide?
The InChIKey is CJSIFQARQKKDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-12-9-13(2)26(25-12)20-8-5-15(10-17(20)22)21(28)24-19-11-16(29-4)6-7-18(19)23-14(3)27/h5-11H,1-4H3,(H,23,27)(H,24,28).
What are the key properties of N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide?
N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide has a molecular weight of 396.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-5-methoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide is sourced from PubChem (CID 75420468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).