N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide

C21H22FN3O3 — CID 118662952

IUPACN-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide
SMILESCOc1ccc(F)c(C(C)NC(=O)c2ccc(-c3cn[nH]c3C)cc2OC)c1
InChIInChI=1S/C21H22FN3O3/c1-12(17-10-15(27-3)6-8-19(17)22)24-21(26)16-7-5-14(9-20(16)28-4)18-11-23-25-13(18)2/h5-12H,1-4H3,(H,23,25)(H,24,26)
InChIKeyXYYBJOIYCJYCLA-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.03
Rot. Bonds6

About N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide

N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide (PubChem CID 118662952) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide
PubChem CID118662952
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide
SMILESCOc1ccc(F)c(C(C)NC(=O)c2ccc(-c3cn[nH]c3C)cc2OC)c1
InChIInChI=1S/C21H22FN3O3/c1-12(17-10-15(27-3)6-8-19(17)22)24-21(26)16-7-5-14(9-20(16)28-4)18-11-23-25-13(18)2/h5-12H,1-4H3,(H,23,25)(H,24,26)
InChIKeyXYYBJOIYCJYCLA-UHFFFAOYSA-N
XLogP4.03
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Melk-T1(jnj-47117096)
CID 73442760
N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 85469696
3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354217
N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90385099
3-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118662989
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 118662999
2-fluoro-3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663021
3-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 162670833
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995077
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-methoxy-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 44191420
N-[(2-chlorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 76070677
3-methoxy-N-[(3-methoxyphenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85470447

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide (CID 118662952) is N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide is COc1ccc(F)c(C(C)NC(=O)c2ccc(-c3cn[nH]c3C)cc2OC)c1.
What is the InChIKey of N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide?
The InChIKey is XYYBJOIYCJYCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-12(17-10-15(27-3)6-8-19(17)22)24-21(26)16-7-5-14(9-20(16)28-4)18-11-23-25-13(18)2/h5-12H,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide?
N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide has a molecular weight of 383.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-2-methoxy-4-(5-methyl-1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 118662952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).