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

C25H31FN4O5 — CID 93130281

IUPAC1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
SMILESCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H31FN4O5/c1-5-27-25(32)29(12-13-33-2)16-24(31)30-21(18-8-11-22(34-3)23(14-18)35-4)15-20(28-30)17-6-9-19(26)10-7-17/h6-11,14,21H,5,12-13,15-16H2,1-4H3,(H,27,32)/t21-/m1/s1
InChIKeyZHLZKVVDCWXYIA-OAQYLSRUSA-N
MW486.54 g/mol
LogP3.20
Rot. Bonds10

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

1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea (PubChem CID 93130281) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
PubChem CID93130281
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC Name1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
SMILESCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H31FN4O5/c1-5-27-25(32)29(12-13-33-2)16-24(31)30-21(18-8-11-22(34-3)23(14-18)35-4)15-20(28-30)17-6-9-19(26)10-7-17/h6-11,14,21H,5,12-13,15-16H2,1-4H3,(H,27,32)/t21-/m1/s1
InChIKeyZHLZKVVDCWXYIA-OAQYLSRUSA-N
XLogP3.20
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-ethyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93130299
1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067751
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
3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 93131500
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
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
N-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 51067545
1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 93132523
1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067735
1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93131717
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea?
The IUPAC name of 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) is 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea is CCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea?
The InChIKey is ZHLZKVVDCWXYIA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-5-27-25(32)29(12-13-33-2)16-24(31)30-21(18-8-11-22(34-3)23(14-18)35-4)15-20(28-30)17-6-9-19(26)10-7-17/h6-11,14,21H,5,12-13,15-16H2,1-4H3,(H,27,32)/t21-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea?
1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea has a molecular weight of 486.54 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea is sourced from PubChem (CID 93130281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).