(5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C24H23BrN2O6 — CID 97309711

IUPAC(5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1
InChIInChI=1S/C24H23BrN2O6/c1-29-15-6-7-16(21(12-15)31-3)17-13-18(14-5-8-19(30-2)22(11-14)32-4)27(26-17)24(28)20-9-10-23(25)33-20/h5-12,18H,13H2,1-4H3/t18-/m0/s1
InChIKeyLIOHSBGYZZXMJB-SFHVURJKSA-N
MW515.36 g/mol
LogP5.07
Rot. Bonds7

About (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 97309711) has the molecular formula C24H23BrN2O6 and a molecular weight of 515.36 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID97309711
Molecular FormulaC24H23BrN2O6
Molecular Weight515.36 g/mol
Exact Mass514.07
IUPAC Name(5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1
InChIInChI=1S/C24H23BrN2O6/c1-29-15-6-7-16(21(12-15)31-3)17-13-18(14-5-8-19(30-2)22(11-14)32-4)27(26-17)24(28)20-9-10-23(25)33-20/h5-12,18H,13H2,1-4H3/t18-/m0/s1
InChIKeyLIOHSBGYZZXMJB-SFHVURJKSA-N
XLogP5.07
TPSA82.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
CID 97309620
(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 119038518
(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 124741305
(2-chlorophenyl)-[5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 75457334
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
(5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 97063978
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93134021
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133612
[3-(4-chloro-3-fluorophenyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 75457502

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 97309711) is (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1.
What is the InChIKey of (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is LIOHSBGYZZXMJB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23BrN2O6/c1-29-15-6-7-16(21(12-15)31-3)17-13-18(14-5-8-19(30-2)22(11-14)32-4)27(26-17)24(28)20-9-10-23(25)33-20/h5-12,18H,13H2,1-4H3/t18-/m0/s1.
What are the key properties of (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 515.36 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 97309711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).