N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide

C25H24FN3O4S — CID 93132604

IUPACN-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccs3)[C@H](c3ccccc3F)C2)c(OC)c1
InChIInChI=1S/C25H24FN3O4S/c1-28(25(31)23-9-6-12-34-23)15-24(30)29-21(17-7-4-5-8-19(17)26)14-20(27-29)18-11-10-16(32-2)13-22(18)33-3/h4-13,21H,14-15H2,1-3H3/t21-/m0/s1
InChIKeyUJTPKIQWFDECQM-NRFANRHFSA-N
MW481.55 g/mol
LogP4.35
Rot. Bonds7

About N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide

N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide (PubChem CID 93132604) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
PubChem CID93132604
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC NameN-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccs3)[C@H](c3ccccc3F)C2)c(OC)c1
InChIInChI=1S/C25H24FN3O4S/c1-28(25(31)23-9-6-12-34-23)15-24(30)29-21(17-7-4-5-8-19(17)26)14-20(27-29)18-11-10-16(32-2)13-22(18)33-3/h4-13,21H,14-15H2,1-3H3/t21-/m0/s1
InChIKeyUJTPKIQWFDECQM-NRFANRHFSA-N
XLogP4.35
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 51067912
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93129823
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132575
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 93133402
1-[2-[5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067933
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93132671
N-[2-[5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 83283422
1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93134075
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 98373525
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93133585
N-[2-[5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51067913
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 98344384

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide (CID 93132604) is N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide is COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccs3)[C@H](c3ccccc3F)C2)c(OC)c1.
What is the InChIKey of N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is UJTPKIQWFDECQM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-28(25(31)23-9-6-12-34-23)15-24(30)29-21(17-7-4-5-8-19(17)26)14-20(27-29)18-11-10-16(32-2)13-22(18)33-3/h4-13,21H,14-15H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 93132604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).