3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

C30H40FN5O5 — CID 83272537

IUPAC3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)(C)C)C(c3ccc(F)cc3)C2)c(OC)c1
InChIInChI=1S/C30H40FN5O5/c1-30(2,3)32-29(38)35(13-12-34-14-16-41-17-15-34)20-28(37)36-26(21-6-8-22(31)9-7-21)19-25(33-36)24-11-10-23(39-4)18-27(24)40-5/h6-11,18,26H,12-17,19-20H2,1-5H3,(H,32,38)
InChIKeyKAULEZKSUSIBNM-UHFFFAOYSA-N
MW569.68 g/mol
LogP3.66
Rot. Bonds9

About 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 83272537) has the molecular formula C30H40FN5O5 and a molecular weight of 569.68 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
PubChem CID83272537
Molecular FormulaC30H40FN5O5
Molecular Weight569.68 g/mol
Exact Mass569.30
IUPAC Name3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)(C)C)C(c3ccc(F)cc3)C2)c(OC)c1
InChIInChI=1S/C30H40FN5O5/c1-30(2,3)32-29(38)35(13-12-34-14-16-41-17-15-34)20-28(37)36-26(21-6-8-22(31)9-7-21)19-25(33-36)24-11-10-23(39-4)18-27(24)40-5/h6-11,18,26H,12-17,19-20H2,1-5H3,(H,32,38)
InChIKeyKAULEZKSUSIBNM-UHFFFAOYSA-N
XLogP3.66
TPSA95.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea with MolForge

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Related Compounds

1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
CID 98404505
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 93132622
1-[2-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea
CID 93130310
1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 98404497
3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 98404405
1-[2-[5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea
CID 51068223
3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 93134095
3-tert-butyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 98440582
1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea
CID 98423294
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
3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 98409653

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 83272537) is 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)(C)C)C(c3ccc(F)cc3)C2)c(OC)c1.
What is the InChIKey of 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is KAULEZKSUSIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O5/c1-30(2,3)32-29(38)35(13-12-34-14-16-41-17-15-34)20-28(37)36-26(21-6-8-22(31)9-7-21)19-25(33-36)24-11-10-23(39-4)18-27(24)40-5/h6-11,18,26H,12-17,19-20H2,1-5H3,(H,32,38).
What are the key properties of 3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?
3-tert-butyl-1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 569.68 g/mol, XLogP of 3.66, 9 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-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 83272537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).