1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea

C16H22N4O — CID 155521177

IUPAC1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea
SMILESCCN(CC)C(=O)NCCn1ccc(-c2ccccc2)n1
InChIInChI=1S/C16H22N4O/c1-3-19(4-2)16(21)17-11-13-20-12-10-15(18-20)14-8-6-5-7-9-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,17,21)
InChIKeyVLWDHXVVNRDUMO-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.60
Rot. Bonds6

About 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea

1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea (PubChem CID 155521177) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea
PubChem CID155521177
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea
SMILESCCN(CC)C(=O)NCCn1ccc(-c2ccccc2)n1
InChIInChI=1S/C16H22N4O/c1-3-19(4-2)16(21)17-11-13-20-12-10-15(18-20)14-8-6-5-7-9-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,17,21)
InChIKeyVLWDHXVVNRDUMO-UHFFFAOYSA-N
XLogP2.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2807796
N-(2,6-dimethylphenyl)-N-(1h-pyrazol-1-ylmethyl)oxalamide
CID 146170629
(1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine
CID 43817898
N-(3-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 831809
N-(4-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 842009
5-[4-(4-methylpiperazino)phenyl]-N-phenyl-1H-pyrazole-1-carboxamide
CID 4264966
N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 1244086
N-[4-(dimethylamino)phenyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309243
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methylpyrazol-3-yl)aniline
CID 9816515
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methylpyrazol-3-yl)aniline
CID 9837963
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethylpyrazol-3-yl)aniline
CID 9838294
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-ethylpyrazol-3-yl)aniline
CID 10221066

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea?
The IUPAC name of 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea (CID 155521177) is 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea is CCN(CC)C(=O)NCCn1ccc(-c2ccccc2)n1.
What is the InChIKey of 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea?
The InChIKey is VLWDHXVVNRDUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-19(4-2)16(21)17-11-13-20-12-10-15(18-20)14-8-6-5-7-9-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,17,21).
What are the key properties of 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea?
1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea has a molecular weight of 286.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 155521177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).