1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

C25H27F6N5O5 — CID 117076668

IUPAC1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O.2C2HF3O2/c1-25(2)12-13-26(16-17-6-4-3-5-7-17)21(27)24-20-10-8-18(9-11-20)19-14-22-23-15-19;2*3-2(4,5)1(6)7/h3-11,14-15H,12-13,16H2,1-2H3,(H,22,23)(H,24,27);2*(H,6,7)
InChIKeyOHTWNJVOCMBSPL-UHFFFAOYSA-N
MW591.51 g/mol
LogP4.94
Rot. Bonds7

About 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076668) has the molecular formula C25H27F6N5O5 and a molecular weight of 591.51 g/mol. Its IUPAC name is 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076668
Molecular FormulaC25H27F6N5O5
Molecular Weight591.51 g/mol
Exact Mass591.19
IUPAC Name1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O.2C2HF3O2/c1-25(2)12-13-26(16-17-6-4-3-5-7-17)21(27)24-20-10-8-18(9-11-20)19-14-22-23-15-19;2*3-2(4,5)1(6)7/h3-11,14-15H,12-13,16H2,1-2H3,(H,22,23)(H,24,27);2*(H,6,7)
InChIKeyOHTWNJVOCMBSPL-UHFFFAOYSA-N
XLogP4.94
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117076668) is 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OHTWNJVOCMBSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.2C2HF3O2/c1-25(2)12-13-26(16-17-6-4-3-5-7-17)21(27)24-20-10-8-18(9-11-20)19-14-22-23-15-19;2*3-2(4,5)1(6)7/h3-11,14-15H,12-13,16H2,1-2H3,(H,22,23)(H,24,27);2*(H,6,7).
What are the key properties of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 591.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).