N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide

C21H21ClFN3O2 — CID 25106747

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCOc1cccc(-n2nc(C)c(CC(=O)NCc3ccc(F)cc3Cl)c2C)c1
InChIInChI=1S/C21H21ClFN3O2/c1-13-19(11-21(27)24-12-15-7-8-16(23)9-20(15)22)14(2)26(25-13)17-5-4-6-18(10-17)28-3/h4-10H,11-12H2,1-3H3,(H,24,27)
InChIKeyZXFOOKCZJBIYAK-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.15
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 25106747) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID25106747
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCOc1cccc(-n2nc(C)c(CC(=O)NCc3ccc(F)cc3Cl)c2C)c1
InChIInChI=1S/C21H21ClFN3O2/c1-13-19(11-21(27)24-12-15-7-8-16(23)9-20(15)22)14(2)26(25-13)17-5-4-6-18(10-17)28-3/h4-10H,11-12H2,1-3H3,(H,24,27)
InChIKeyZXFOOKCZJBIYAK-UHFFFAOYSA-N
XLogP4.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide (CID 25106747) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide is COc1cccc(-n2nc(C)c(CC(=O)NCc3ccc(F)cc3Cl)c2C)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is ZXFOOKCZJBIYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-13-19(11-21(27)24-12-15-7-8-16(23)9-20(15)22)14(2)26(25-13)17-5-4-6-18(10-17)28-3/h4-10H,11-12H2,1-3H3,(H,24,27).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 401.87 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 25106747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).