N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide

C21H19F2N3O3 — CID 118560543

IUPACN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC2COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C21H19F2N3O3/c22-18-6-3-15(9-19(18)23)11-26-8-7-20(25-26)24-21(27)10-14-1-4-16(5-2-14)29-17-12-28-13-17/h1-9,17H,10-13H2,(H,24,25,27)
InChIKeyXRLHIDQMAJVNCG-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.17
Rot. Bonds7

About N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide (PubChem CID 118560543) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide
PubChem CID118560543
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC2COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C21H19F2N3O3/c22-18-6-3-15(9-19(18)23)11-26-8-7-20(25-26)24-21(27)10-14-1-4-16(5-2-14)29-17-12-28-13-17/h1-9,17H,10-13H2,(H,24,25,27)
InChIKeyXRLHIDQMAJVNCG-UHFFFAOYSA-N
XLogP3.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560290
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560399
4-[(4-bromophenoxy)methyl]-N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 997438
3-[2-(2-methoxyphenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305655
3-[2-(4-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305810
3-[2-(2,4-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67306982
3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67307127
3-[(E)-2-(2-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540510
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540511
3-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540610
3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540611
3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540612

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide (CID 118560543) is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide is O=C(Cc1ccc(OC2COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide?
The InChIKey is XRLHIDQMAJVNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c22-18-6-3-15(9-19(18)23)11-26-8-7-20(25-26)24-21(27)10-14-1-4-16(5-2-14)29-17-12-28-13-17/h1-9,17H,10-13H2,(H,24,25,27).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide?
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide has a molecular weight of 399.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide is sourced from PubChem (CID 118560543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).