N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide

C24H22FN3O3S — CID 93129823

IUPACN-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O3S/c1-27(24(30)16-9-11-17(31-2)12-10-16)15-23(29)28-21(18-6-3-4-7-19(18)25)14-20(26-28)22-8-5-13-32-22/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1
InChIKeyPSOGOJNVSRBDEH-NRFANRHFSA-N
MW451.52 g/mol
LogP4.35
Rot. Bonds6

About N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide

N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide (PubChem CID 93129823) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
PubChem CID93129823
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC NameN-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O3S/c1-27(24(30)16-9-11-17(31-2)12-10-16)15-23(29)28-21(18-6-3-4-7-19(18)25)14-20(26-28)22-8-5-13-32-22/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1
InChIKeyPSOGOJNVSRBDEH-NRFANRHFSA-N
XLogP4.35
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 83274996
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 93129813
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93132604
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93132671
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93131386
2-[ethyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030031
N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 93131011
N-methyl-N-[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 93131251
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93131312
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93129791
2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93129796
N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 83284129

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide?
The IUPAC name of N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide (CID 93129823) is N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccccc2F)cc1.
What is the InChIKey of N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide?
The InChIKey is PSOGOJNVSRBDEH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-27(24(30)16-9-11-17(31-2)12-10-16)15-23(29)28-21(18-6-3-4-7-19(18)25)14-20(26-28)22-8-5-13-32-22/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide?
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide has a molecular weight of 451.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 93129823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).