1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea

C24H27ClF3N5O — CID 169107049

IUPAC1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
SMILESCCN(CCN(C)C)C(=O)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C24H27ClF3N5O/c1-4-32(11-10-31(2)3)24(34)33(19-7-5-6-18(25)13-19)15-17-9-8-16(12-20(17)26)21-14-22(23(27)28)30-29-21/h5-9,12-13,23H,4,10-11,14-15H2,1-3H3
InChIKeyHXKMJJXTGUVALO-UHFFFAOYSA-N
MW493.96 g/mol
LogP5.30
Rot. Bonds9

About 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea

1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea (PubChem CID 169107049) has the molecular formula C24H27ClF3N5O and a molecular weight of 493.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
PubChem CID169107049
Molecular FormulaC24H27ClF3N5O
Molecular Weight493.96 g/mol
Exact Mass493.19
IUPAC Name1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
SMILESCCN(CCN(C)C)C(=O)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C24H27ClF3N5O/c1-4-32(11-10-31(2)3)24(34)33(19-7-5-6-18(25)13-19)15-17-9-8-16(12-20(17)26)21-14-22(23(27)28)30-29-21/h5-9,12-13,23H,4,10-11,14-15H2,1-3H3
InChIKeyHXKMJJXTGUVALO-UHFFFAOYSA-N
XLogP5.30
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
CID 171514138
N-(3-chloro-2-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 171832088
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)ethenyl]aniline
CID 145239479
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline
CID 171513980
4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
CID 145239665
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-ethylsulfanyl-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]aniline;ethane
CID 145238794
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 171514049
N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
CID 145239475
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
CID 167496945

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea?
The IUPAC name of 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea (CID 169107049) is 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea.
What is the SMILES notation for 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea?
The canonical SMILES for 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea is CCN(CCN(C)C)C(=O)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea?
The InChIKey is HXKMJJXTGUVALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O/c1-4-32(11-10-31(2)3)24(34)33(19-7-5-6-18(25)13-19)15-17-9-8-16(12-20(17)26)21-14-22(23(27)28)30-29-21/h5-9,12-13,23H,4,10-11,14-15H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea?
1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea has a molecular weight of 493.96 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea is sourced from PubChem (CID 169107049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).