1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea

C26H33FN4O5 — CID 93132523

IUPAC1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
SMILESCCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H33FN4O5/c1-5-12-28-26(33)30(13-14-34-2)17-25(32)31-23(18-6-8-19(27)9-7-18)16-22(29-31)21-11-10-20(35-3)15-24(21)36-4/h6-11,15,23H,5,12-14,16-17H2,1-4H3,(H,28,33)/t23-/m1/s1
InChIKeyXWUUFMUFYLEJKP-HSZRJFAPSA-N
MW500.57 g/mol
LogP3.59
Rot. Bonds11

About 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea

1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea (PubChem CID 93132523) has the molecular formula C26H33FN4O5 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea.

Molecular Properties

Compound Name1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
PubChem CID93132523
Molecular FormulaC26H33FN4O5
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
SMILESCCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H33FN4O5/c1-5-12-28-26(33)30(13-14-34-2)17-25(32)31-23(18-6-8-19(27)9-7-18)16-22(29-31)21-11-10-20(35-3)15-24(21)36-4/h6-11,15,23H,5,12-14,16-17H2,1-4H3,(H,28,33)/t23-/m1/s1
InChIKeyXWUUFMUFYLEJKP-HSZRJFAPSA-N
XLogP3.59
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 93132766
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93132530
1-[2-[5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067933
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 83281429
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93132395
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 98408713
1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067751
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 51067875
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93134021
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 51067823
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-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 42844561

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea?
The IUPAC name of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea (CID 93132523) is 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea.
What is the SMILES notation for 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea?
The canonical SMILES for 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea is CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea?
The InChIKey is XWUUFMUFYLEJKP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33FN4O5/c1-5-12-28-26(33)30(13-14-34-2)17-25(32)31-23(18-6-8-19(27)9-7-18)16-22(29-31)21-11-10-20(35-3)15-24(21)36-4/h6-11,15,23H,5,12-14,16-17H2,1-4H3,(H,28,33)/t23-/m1/s1.
What are the key properties of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea?
1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea has a molecular weight of 500.57 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea is sourced from PubChem (CID 93132523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).