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

C22H28N6O — CID 45380564

IUPAC1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCN(C)CCN(C)c1cc(-c2cn[nH]c2)ccc1NC(=O)NCc1ccccc1
InChIInChI=1S/C22H28N6O/c1-27(2)11-12-28(3)21-13-18(19-15-24-25-16-19)9-10-20(21)26-22(29)23-14-17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,24,25)(H2,23,26,29)
InChIKeyUBZZFFAVFOEUFI-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.40
Rot. Bonds8

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

1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 45380564) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID45380564
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCN(C)CCN(C)c1cc(-c2cn[nH]c2)ccc1NC(=O)NCc1ccccc1
InChIInChI=1S/C22H28N6O/c1-27(2)11-12-28(3)21-13-18(19-15-24-25-16-19)9-10-20(21)26-22(29)23-14-17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,24,25)(H2,23,26,29)
InChIKeyUBZZFFAVFOEUFI-UHFFFAOYSA-N
XLogP3.40
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diethyl-5-(3-m-tolyl-1H-pyrazol-4-yl)-1,3-dihydro-benzoimidazol-2-one
CID 22063925
1,3-diethyl-5-[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581364
1,3-diethyl-5-(3-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581376
1,3-dimethyl-5-(3-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581414
1,3-diethyl-5-{3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647068
1-(3-hydroxy-1-phenylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562540
1,3-diethyl-5-[4-(3-methylphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10383002
1,3-diethyl-5-(4-phenyl-1H-pyrazol-3-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647070
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trifluoro-phenyl)-urea
CID 9954688
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10526645
1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10573963
1-cycloheptyl-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10574679

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea (CID 45380564) is 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea is CN(C)CCN(C)c1cc(-c2cn[nH]c2)ccc1NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is UBZZFFAVFOEUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-27(2)11-12-28(3)21-13-18(19-15-24-25-16-19)9-10-20(21)26-22(29)23-14-17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,24,25)(H2,23,26,29).
What are the key properties of 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea?
1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 392.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 45380564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).