3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea

C23H29FN4O3S — CID 93131557

IUPAC3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C23H29FN4O3S/c1-23(2,3)25-22(30)27(11-12-31-4)15-21(29)28-19(16-7-9-17(24)10-8-16)14-18(26-28)20-6-5-13-32-20/h5-10,13,19H,11-12,14-15H2,1-4H3,(H,25,30)/t19-/m1/s1
InChIKeyJTHKSUWGILILCB-LJQANCHMSA-N
MW460.58 g/mol
LogP4.02
Rot. Bonds7

About 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea

3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (PubChem CID 93131557) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
PubChem CID93131557
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C23H29FN4O3S/c1-23(2,3)25-22(30)27(11-12-31-4)15-21(29)28-19(16-7-9-17(24)10-8-16)14-18(26-28)20-6-5-13-32-20/h5-10,13,19H,11-12,14-15H2,1-4H3,(H,25,30)/t19-/m1/s1
InChIKeyJTHKSUWGILILCB-LJQANCHMSA-N
XLogP4.02
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93131072
3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 83288267
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
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129615
N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129614
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
CID 93132483
N-[2-[(3R)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93131037
3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 83288227
3-tert-butyl-1-[2-[(3R)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 93131781
N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 83284129
N-[2-[(3R)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93131047
N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93131111

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (CID 93131557) is 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The InChIKey is JTHKSUWGILILCB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-23(2,3)25-22(30)27(11-12-31-4)15-21(29)28-19(16-7-9-17(24)10-8-16)14-18(26-28)20-6-5-13-32-20/h5-10,13,19H,11-12,14-15H2,1-4H3,(H,25,30)/t19-/m1/s1.
What are the key properties of 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea has a molecular weight of 460.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 93131557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).