[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C27H27FN2O6 — CID 40979345

IUPAC[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C27H27FN2O6/c1-32-22-11-8-17(12-23(22)33-2)20-15-21(16-6-9-19(28)10-7-16)30(29-20)27(31)18-13-24(34-3)26(36-5)25(14-18)35-4/h6-14,21H,15H2,1-5H3/t21-/m1/s1
InChIKeyUQCPCJULBWJHOQ-OAQYLSRUSA-N
MW494.52 g/mol
LogP4.86
Rot. Bonds8

About [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 40979345) has the molecular formula C27H27FN2O6 and a molecular weight of 494.52 g/mol. Its IUPAC name is [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID40979345
Molecular FormulaC27H27FN2O6
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C27H27FN2O6/c1-32-22-11-8-17(12-23(22)33-2)20-15-21(16-6-9-19(28)10-7-16)30(29-20)27(31)18-13-24(34-3)26(36-5)25(14-18)35-4/h6-14,21H,15H2,1-5H3/t21-/m1/s1
InChIKeyUQCPCJULBWJHOQ-OAQYLSRUSA-N
XLogP4.86
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118736824
[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4051947
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45029306
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1145894
2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
CID 16729231
4-[5-(3,4-dimethoxyphenyl)-2-(3,4,5-trihydroxybenzoyl)-3,4-dihydropyrazol-3-yl]benzonitrile
CID 171353779
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
(2-chlorophenyl)-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3284782
1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186114

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 40979345) is [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](c3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is UQCPCJULBWJHOQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27FN2O6/c1-32-22-11-8-17(12-23(22)33-2)20-15-21(16-6-9-19(28)10-7-16)30(29-20)27(31)18-13-24(34-3)26(36-5)25(14-18)35-4/h6-14,21H,15H2,1-5H3/t21-/m1/s1.
What are the key properties of [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 494.52 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 40979345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).