N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C22H20FN3O3 — CID 55687997

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1nn(-c2ccccc2F)c2c1CCC2
InChIInChI=1S/C22H20FN3O3/c23-16-6-1-2-7-18(16)26-17-8-3-5-15(17)21(25-26)22(27)24-14-9-10-19-20(13-14)29-12-4-11-28-19/h1-2,6-7,9-10,13H,3-5,8,11-12H2,(H,24,27)
InChIKeyQDWXAGXCSVDXNT-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.91
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 55687997) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID55687997
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1nn(-c2ccccc2F)c2c1CCC2
InChIInChI=1S/C22H20FN3O3/c23-16-6-1-2-7-18(16)26-17-8-3-5-15(17)21(25-26)22(27)24-14-9-10-19-20(13-14)29-12-4-11-28-19/h1-2,6-7,9-10,13H,3-5,8,11-12H2,(H,24,27)
InChIKeyQDWXAGXCSVDXNT-UHFFFAOYSA-N
XLogP3.91
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18271875
N-(3-acetylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39040435
N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46487658
S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533315
N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39469992
1-(2-fluorophenyl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166203684
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110426437
1-(2-fluorophenyl)-N-(4-iodo-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55688233
N-(2-fluoro-5-methylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39286728
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687554
N-(2-ethylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39297108
1-(2-fluorophenyl)-N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687770

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 55687997) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)c1nn(-c2ccccc2F)c2c1CCC2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is QDWXAGXCSVDXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-16-6-1-2-7-18(16)26-17-8-3-5-15(17)21(25-26)22(27)24-14-9-10-19-20(13-14)29-12-4-11-28-19/h1-2,6-7,9-10,13H,3-5,8,11-12H2,(H,24,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55687997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).