3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea

C25H32N4O4 — CID 93131500

IUPAC3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
SMILESCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C25H32N4O4/c1-5-26-25(31)28(14-15-32-3)17-24(30)29-23(20-8-6-18(2)7-9-20)16-22(27-29)19-10-12-21(33-4)13-11-19/h6-13,23H,5,14-17H2,1-4H3,(H,26,31)/t23-/m0/s1
InChIKeyAVQBQXGMHKNDHD-QHCPKHFHSA-N
MW452.56 g/mol
LogP3.36
Rot. Bonds9

About 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea

3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea (PubChem CID 93131500) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
PubChem CID93131500
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
SMILESCCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C25H32N4O4/c1-5-26-25(31)28(14-15-32-3)17-24(30)29-23(20-8-6-18(2)7-9-20)16-22(27-29)19-10-12-21(33-4)13-11-19/h6-13,23H,5,14-17H2,1-4H3,(H,26,31)/t23-/m0/s1
InChIKeyAVQBQXGMHKNDHD-QHCPKHFHSA-N
XLogP3.36
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-(2-methoxyethyl)-N-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 71958741
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-ethyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93130299
1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 93129306
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-[(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-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93132506
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98175015
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93132292
1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93131504
1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 93131526
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98440552

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?
The IUPAC name of 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea (CID 93131500) is 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea.
What is the SMILES notation for 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?
The canonical SMILES for 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea is CCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?
The InChIKey is AVQBQXGMHKNDHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-5-26-25(31)28(14-15-32-3)17-24(30)29-23(20-8-6-18(2)7-9-20)16-22(27-29)19-10-12-21(33-4)13-11-19/h6-13,23H,5,14-17H2,1-4H3,(H,26,31)/t23-/m0/s1.
What are the key properties of 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?
3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea has a molecular weight of 452.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93131500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).