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

C22H21F2N3O2 — CID 126740652

IUPACN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
SMILESCC1(c2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIInChI=1S/C22H21F2N3O2/c1-22(13-29-14-22)17-5-2-15(3-6-17)11-21(28)25-20-8-9-27(26-20)12-16-4-7-18(23)19(24)10-16/h2-10H,11-14H2,1H3,(H,25,26,28)
InChIKeyVYABCIPHYKWXBF-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.68
Rot. Bonds6

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

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide (PubChem CID 126740652) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
PubChem CID126740652
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
SMILESCC1(c2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIInChI=1S/C22H21F2N3O2/c1-22(13-29-14-22)17-5-2-15(3-6-17)11-21(28)25-20-8-9-27(26-20)12-16-4-7-18(23)19(24)10-16/h2-10H,11-14H2,1H3,(H,25,26,28)
InChIKeyVYABCIPHYKWXBF-UHFFFAOYSA-N
XLogP3.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560409
2-[4-(3,3-difluorocyclobutyl)phenyl]-N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560709
Gsk-5498A
CID 46945384
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
CID 118560458
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 118560592
2-methyl-2-phenyl-N-(1-phenylpyrazol-3-yl)propanamide
CID 134589079
3-phenyl-N-(1-phenylpyrazol-3-yl)oxetane-3-carboxamide
CID 134596235
1-(2-fluorophenyl)-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 135315749
N-(1-benzyl-1H-pyrazol-3-yl)-2-phenylacetamide
CID 6458316
2-(4-propan-2-ylphenyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-yl]acetamide
CID 145964073
N-(1-benzylpyrazol-3-yl)-2-(4-methylphenyl)acetamide
CID 145965065
2-[4-(dimethylamino)phenyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 145967321

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide (CID 126740652) is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide is CC1(c2ccc(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)phenyl]acetamide?
The InChIKey is VYABCIPHYKWXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-22(13-29-14-22)17-5-2-15(3-6-17)11-21(28)25-20-8-9-27(26-20)12-16-4-7-18(23)19(24)10-16/h2-10H,11-14H2,1H3,(H,25,26,28).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide?
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide has a molecular weight of 397.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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)phenyl]acetamide is sourced from PubChem (CID 126740652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).