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

C27H35FN4O5 — CID 93130278

IUPAC3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(OC)c(OC)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C27H35FN4O5/c1-27(2,3)29-26(34)31(13-14-35-4)17-25(33)32-22(19-9-12-23(36-5)24(15-19)37-6)16-21(30-32)18-7-10-20(28)11-8-18/h7-12,15,22H,13-14,16-17H2,1-6H3,(H,29,34)/t22-/m0/s1
InChIKeyOQAPHYGGXLGEFP-QFIPXVFZSA-N
MW514.60 g/mol
LogP3.98
Rot. Bonds9

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

3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (PubChem CID 93130278) has the molecular formula C27H35FN4O5 and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
PubChem CID93130278
Molecular FormulaC27H35FN4O5
Molecular Weight514.60 g/mol
Exact Mass514.26
IUPAC Name3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(OC)c(OC)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C27H35FN4O5/c1-27(2,3)29-26(34)31(13-14-35-4)17-25(33)32-22(19-9-12-23(36-5)24(15-19)37-6)16-21(30-32)18-7-10-20(28)11-8-18/h7-12,15,22H,13-14,16-17H2,1-6H3,(H,29,34)/t22-/m0/s1
InChIKeyOQAPHYGGXLGEFP-QFIPXVFZSA-N
XLogP3.98
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 93130281
1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 83274124
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-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93131752
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
1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067751
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
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
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 93130478
1-[2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 83280580
3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 83288267
N-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 51067545

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 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) is 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(OC)c(OC)c1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The InChIKey is OQAPHYGGXLGEFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35FN4O5/c1-27(2,3)29-26(34)31(13-14-35-4)17-25(33)32-22(19-9-12-23(36-5)24(15-19)37-6)16-21(30-32)18-7-10-20(28)11-8-18/h7-12,15,22H,13-14,16-17H2,1-6H3,(H,29,34)/t22-/m0/s1.
What are the key properties of 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea has a molecular weight of 514.60 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 93130278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).