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

C23H23F2N3O3 — CID 126740697

IUPACN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide
SMILESCC1(COc2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIInChI=1S/C23H23F2N3O3/c1-23(13-30-14-23)15-31-18-5-2-16(3-6-18)11-22(29)26-21-8-9-28(27-21)12-17-4-7-19(24)20(25)10-17/h2-10H,11-15H2,1H3,(H,26,27,29)
InChIKeyITUMLSDPGXHKCM-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.81
Rot. Bonds8

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

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide (PubChem CID 126740697) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide
PubChem CID126740697
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide
SMILESCC1(COc2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIInChI=1S/C23H23F2N3O3/c1-23(13-30-14-23)15-31-18-5-2-16(3-6-18)11-22(29)26-21-8-9-28(27-21)12-17-4-7-19(24)20(25)10-17/h2-10H,11-15H2,1H3,(H,26,27,29)
InChIKeyITUMLSDPGXHKCM-UHFFFAOYSA-N
XLogP3.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.81
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-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide (CID 126740697) is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide is CC1(COc2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)COC1.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide?
The InChIKey is ITUMLSDPGXHKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-23(13-30-14-23)15-31-18-5-2-16(3-6-18)11-22(29)26-21-8-9-28(27-21)12-17-4-7-19(24)20(25)10-17/h2-10H,11-15H2,1H3,(H,26,27,29).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide?
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide has a molecular weight of 427.45 g/mol, XLogP of 3.81, 8 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-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide is sourced from PubChem (CID 126740697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).