1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea

C22H24F3N5O — CID 47033764

IUPAC1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O/c1-28(2)13-14-29(16-17-7-4-3-5-8-17)21(31)27-20-10-9-18(30-12-6-11-26-30)15-19(20)22(23,24)25/h3-12,15H,13-14,16H2,1-2H3,(H,27,31)
InChIKeyNCYJYBZXUMXUSI-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.49
Rot. Bonds7

About 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea

1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea (PubChem CID 47033764) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea
PubChem CID47033764
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O/c1-28(2)13-14-29(16-17-7-4-3-5-8-17)21(31)27-20-10-9-18(30-12-6-11-26-30)15-19(20)22(23,24)25/h3-12,15H,13-14,16H2,1-2H3,(H,27,31)
InChIKeyNCYJYBZXUMXUSI-UHFFFAOYSA-N
XLogP4.49
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 47050276
N-benzyl-N-[2-(dimethylamino)ethyl]-4-pyrazol-1-ylbenzamide
CID 78811414
2-(3-fluorophenyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]acetamide
CID 39189076
(2R)-2-phenoxy-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]butanamide
CID 39189099
2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide
CID 55610762
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea
CID 51115361
3,4-difluoro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
CID 39188940
2-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]-N,N-dimethylacetamide
CID 60577554
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea
CID 108988898
N-methyl-4-pyrazol-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 134047405
3-[benzyl(methyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 109020666

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea (CID 47033764) is 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea is CN(C)CCN(Cc1ccccc1)C(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F.
What is the InChIKey of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea?
The InChIKey is NCYJYBZXUMXUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-28(2)13-14-29(16-17-7-4-3-5-8-17)21(31)27-20-10-9-18(30-12-6-11-26-30)15-19(20)22(23,24)25/h3-12,15H,13-14,16H2,1-2H3,(H,27,31).
What are the key properties of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea has a molecular weight of 431.46 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 47033764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).