2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C23H22FN3O3 — CID 9099787

IUPAC2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CNc3cc(F)ccc3C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C23H22FN3O3/c1-15-5-8-17(24)12-19(15)25-14-23(28)27-21(22-4-3-11-30-22)13-20(26-27)16-6-9-18(29-2)10-7-16/h3-12,21,25H,13-14H2,1-2H3/t21-/m1/s1
InChIKeyCBHJZEAMBFVLOE-OAQYLSRUSA-N
MW407.45 g/mol
LogP4.53
Rot. Bonds6

About 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 9099787) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID9099787
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CNc3cc(F)ccc3C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C23H22FN3O3/c1-15-5-8-17(24)12-19(15)25-14-23(28)27-21(22-4-3-11-30-22)13-20(26-27)16-6-9-18(29-2)10-7-16/h3-12,21,25H,13-14H2,1-2H3/t21-/m1/s1
InChIKeyCBHJZEAMBFVLOE-OAQYLSRUSA-N
XLogP4.53
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]benzamide
CID 46700578
2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 39894420
2-(3,4-dimethylphenoxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18208234
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7553921
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
2-(3,4-difluorophenoxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18082635
3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93130916
2-[(3-fluorophenyl)methyl-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8908947
N-[3-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-methylphenyl]propanamide
CID 55893349
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 8896354
3-[[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N,N-dimethylbenzenesulfonamide
CID 41236436
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylanilino)ethanone
CID 51109900

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 9099787) is 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CNc3cc(F)ccc3C)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CBHJZEAMBFVLOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-15-5-8-17(24)12-19(15)25-14-23(28)27-21(22-4-3-11-30-22)13-20(26-27)16-6-9-18(29-2)10-7-16/h3-12,21,25H,13-14H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 407.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylanilino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 9099787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).