1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea

C21H23BrN4O4 — CID 59355853

IUPAC1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C2=NN(C(=O)Cc3cc(OC)c(OC)cc3Br)CC2)cc1
InChIInChI=1S/C21H23BrN4O4/c1-23-21(28)24-15-6-4-13(5-7-15)17-8-9-26(25-17)20(27)11-14-10-18(29-2)19(30-3)12-16(14)22/h4-7,10,12H,8-9,11H2,1-3H3,(H2,23,24,28)
InChIKeyFBJZISWMLVPYAW-UHFFFAOYSA-N
MW475.34 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea

1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea (PubChem CID 59355853) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea
PubChem CID59355853
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC Name1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C2=NN(C(=O)Cc3cc(OC)c(OC)cc3Br)CC2)cc1
InChIInChI=1S/C21H23BrN4O4/c1-23-21(28)24-15-6-4-13(5-7-15)17-8-9-26(25-17)20(27)11-14-10-18(29-2)19(30-3)12-16(14)22/h4-7,10,12H,8-9,11H2,1-3H3,(H2,23,24,28)
InChIKeyFBJZISWMLVPYAW-UHFFFAOYSA-N
XLogP3.40
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355829
tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate
CID 68597474
N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 59355871
2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355858
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8810512
2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde
CID 87529684
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
2-[4-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24572927
2-(2-bromo-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9369462
N-(2,5-dimethoxyphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 31305972
5-(4-chlorophenyl)-N-(3-methoxy-4-phenylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087440
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 1406329

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea (CID 59355853) is 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(C2=NN(C(=O)Cc3cc(OC)c(OC)cc3Br)CC2)cc1.
What is the InChIKey of 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea?
The InChIKey is FBJZISWMLVPYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c1-23-21(28)24-15-6-4-13(5-7-15)17-8-9-26(25-17)20(27)11-14-10-18(29-2)19(30-3)12-16(14)22/h4-7,10,12H,8-9,11H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea?
1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea has a molecular weight of 475.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea is sourced from PubChem (CID 59355853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).