N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide

C21H22FN3O3 — CID 93129859

IUPACN-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
SMILESCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccco1)C(=O)C1CCC1
InChIInChI=1S/C21H22FN3O3/c1-24(21(27)15-4-2-5-15)13-20(26)25-18(19-6-3-11-28-19)12-17(23-25)14-7-9-16(22)10-8-14/h3,6-11,15,18H,2,4-5,12-13H2,1H3/t18-/m0/s1
InChIKeyYENNXKPLRGDMEF-SFHVURJKSA-N
MW383.42 g/mol
LogP3.35
Rot. Bonds5

About N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide

N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide (PubChem CID 93129859) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
PubChem CID93129859
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
SMILESCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccco1)C(=O)C1CCC1
InChIInChI=1S/C21H22FN3O3/c1-24(21(27)15-4-2-5-15)13-20(26)25-18(19-6-3-11-28-19)12-17(23-25)14-7-9-16(22)10-8-14/h3,6-11,15,18H,2,4-5,12-13H2,1H3/t18-/m0/s1
InChIKeyYENNXKPLRGDMEF-SFHVURJKSA-N
XLogP3.35
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 83273958
N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 93129974
N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93130434
N-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129270
2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227039
3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93130916
N-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93132837
N-[2-[(3R)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93129838
2-fluoro-N-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83273963
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93132305
N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93131956
2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93129302

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The IUPAC name of N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide (CID 93129859) is N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The canonical SMILES for N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide is CN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccco1)C(=O)C1CCC1.
What is the InChIKey of N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The InChIKey is YENNXKPLRGDMEF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-24(21(27)15-4-2-5-15)13-20(26)25-18(19-6-3-11-28-19)12-17(23-25)14-7-9-16(22)10-8-14/h3,6-11,15,18H,2,4-5,12-13H2,1H3/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide has a molecular weight of 383.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 93129859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).