3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea

C28H38N4O6 — CID 93131752

IUPAC3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cc(OC)ccc1OC)C(=O)NC(C)(C)C
InChIInChI=1S/C28H38N4O6/c1-28(2,3)29-27(34)31(14-15-35-4)18-26(33)32-24(22-16-21(37-6)12-13-25(22)38-7)17-23(30-32)19-8-10-20(36-5)11-9-19/h8-13,16,24H,14-15,17-18H2,1-7H3,(H,29,34)/t24-/m0/s1
InChIKeyZCXBWYDYMOMJND-DEOSSOPVSA-N
MW526.63 g/mol
LogP3.85
Rot. Bonds10

About 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea

3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (PubChem CID 93131752) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
PubChem CID93131752
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Name3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cc(OC)ccc1OC)C(=O)NC(C)(C)C
InChIInChI=1S/C28H38N4O6/c1-28(2,3)29-27(34)31(14-15-35-4)18-26(33)32-24(22-16-21(37-6)12-13-25(22)38-7)17-23(30-32)19-8-10-20(36-5)11-9-19/h8-13,16,24H,14-15,17-18H2,1-7H3,(H,29,34)/t24-/m0/s1
InChIKeyZCXBWYDYMOMJND-DEOSSOPVSA-N
XLogP3.85
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-tert-butyl-1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93134070
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
CID 93132483
3-tert-butyl-1-[2-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
CID 42817596
3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 71959344
3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93130278
3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 83284603
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93134209
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93130580
3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 98188986
3-tert-butyl-1-[2-[3-(2,5-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 51068293
1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 42817328
1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93131720

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (CID 93131752) is 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is COCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cc(OC)ccc1OC)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The InChIKey is ZCXBWYDYMOMJND-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-28(2,3)29-27(34)31(14-15-35-4)18-26(33)32-24(22-16-21(37-6)12-13-25(22)38-7)17-23(30-32)19-8-10-20(36-5)11-9-19/h8-13,16,24H,14-15,17-18H2,1-7H3,(H,29,34)/t24-/m0/s1.
What are the key properties of 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea has a molecular weight of 526.63 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 93131752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).