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

C21H18F3N3O2 — CID 118560458

IUPACN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(C2(F)COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C21H18F3N3O2/c22-17-6-3-15(9-18(17)23)11-27-8-7-19(26-27)25-20(28)10-14-1-4-16(5-2-14)21(24)12-29-13-21/h1-9H,10-13H2,(H,25,26,28)
InChIKeyMXPHMHSONUTZJB-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.59
Rot. Bonds6

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

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (PubChem CID 118560458) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
PubChem CID118560458
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(C2(F)COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C21H18F3N3O2/c22-17-6-3-15(9-18(17)23)11-27-8-7-19(26-27)25-20(28)10-14-1-4-16(5-2-14)21(24)12-29-13-21/h1-9H,10-13H2,(H,25,26,28)
InChIKeyMXPHMHSONUTZJB-UHFFFAOYSA-N
XLogP3.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.59
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-propan-2-ylphenyl)acetamide
CID 118560592
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-methyloxetan-3-yl)phenyl]acetamide
CID 126740652
2-(2-fluorophenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 134589150
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)-3-fluorobenzamide
CID 1509639
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (CID 118560458) is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is O=C(Cc1ccc(C2(F)COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The InChIKey is MXPHMHSONUTZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-17-6-3-15(9-18(17)23)11-27-8-7-19(26-27)25-20(28)10-14-1-4-16(5-2-14)21(24)12-29-13-21/h1-9H,10-13H2,(H,25,26,28).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide has a molecular weight of 401.39 g/mol, XLogP of 3.59, 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-fluorooxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118560458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).