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

C27H26FN3O4 — CID 93132314

IUPACN-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)c3ccccc3F)[C@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C27H26FN3O4/c1-30(27(33)22-6-4-5-7-23(22)28)17-26(32)31-25(19-10-14-21(35-3)15-11-19)16-24(29-31)18-8-12-20(34-2)13-9-18/h4-15,25H,16-17H2,1-3H3/t25-/m0/s1
InChIKeyZQRZDKJZIMDLKH-VWLOTQADSA-N
MW475.52 g/mol
LogP4.29
Rot. Bonds7

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

N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide (PubChem CID 93132314) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
PubChem CID93132314
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC NameN-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)c3ccccc3F)[C@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C27H26FN3O4/c1-30(27(33)22-6-4-5-7-23(22)28)17-26(32)31-25(19-10-14-21(35-3)15-11-19)16-24(29-31)18-8-12-20(34-2)13-9-18/h4-15,25H,16-17H2,1-3H3/t25-/m0/s1
InChIKeyZQRZDKJZIMDLKH-VWLOTQADSA-N
XLogP4.29
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132575
2-fluoro-N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130427
2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130426
2-fluoro-N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83283430
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 93132301
1-[2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93131751
1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 42844639
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93132305
N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93130434
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea
CID 93132491
2-[ethyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030031

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide (CID 93132314) is N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide is COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3ccccc3F)[C@H](c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The InChIKey is ZQRZDKJZIMDLKH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-30(27(33)22-6-4-5-7-23(22)28)17-26(32)31-25(19-10-14-21(35-3)15-11-19)16-24(29-31)18-8-12-20(34-2)13-9-18/h4-15,25H,16-17H2,1-3H3/t25-/m0/s1.
What are the key properties of N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide has a molecular weight of 475.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 93132314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).