3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide

C24H22FN3O4 — CID 93130916

IUPAC3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccc(F)c3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C24H22FN3O4/c1-27(24(30)17-5-3-6-18(25)13-17)15-23(29)28-21(22-7-4-12-32-22)14-20(26-28)16-8-10-19(31-2)11-9-16/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1
InChIKeyDIGKXKGAWIEAGI-NRFANRHFSA-N
MW435.46 g/mol
LogP3.88
Rot. Bonds6

About 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide

3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide (PubChem CID 93130916) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
PubChem CID93130916
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccc(F)c3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C24H22FN3O4/c1-27(24(30)17-5-3-6-18(25)13-17)15-23(29)28-21(22-7-4-12-32-22)14-20(26-28)16-8-10-19(31-2)11-9-16/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1
InChIKeyDIGKXKGAWIEAGI-NRFANRHFSA-N
XLogP3.88
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluorophenyl)methyl-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8908947
2-fluoro-N-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83273963
3-fluoro-N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93129853
N-[2-[3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 51068254
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7553921
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 93132301
N-[2-[5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 83273958
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758751
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 8780602
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93132292
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 9099787

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide (CID 93130916) is 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide is COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccc(F)c3)[C@H](c3ccco3)C2)cc1.
What is the InChIKey of 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide?
The InChIKey is DIGKXKGAWIEAGI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-27(24(30)17-5-3-6-18(25)13-17)15-23(29)28-21(22-7-4-12-32-22)14-20(26-28)16-8-10-19(31-2)11-9-16/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide?
3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide has a molecular weight of 435.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 93130916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).