1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea

C16H22ClN5O — CID 100751884

IUPAC1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCN(C)C[C@@H](NC(=O)NCc1ccnn1C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN5O/c1-21(2)11-15(12-4-6-13(17)7-5-12)20-16(23)18-10-14-8-9-19-22(14)3/h4-9,15H,10-11H2,1-3H3,(H2,18,20,23)/t15-/m1/s1
InChIKeyLQSXLYFFRUORKS-OAHLLOKOSA-N
MW335.84 g/mol
LogP2.18
Rot. Bonds6

About 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea

1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea (PubChem CID 100751884) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
PubChem CID100751884
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCN(C)C[C@@H](NC(=O)NCc1ccnn1C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN5O/c1-21(2)11-15(12-4-6-13(17)7-5-12)20-16(23)18-10-14-8-9-19-22(14)3/h4-9,15H,10-11H2,1-3H3,(H2,18,20,23)/t15-/m1/s1
InChIKeyLQSXLYFFRUORKS-OAHLLOKOSA-N
XLogP2.18
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 100752449
1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea
CID 124852743
1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111454513
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111751041
N-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]furan-3-carboxamide
CID 124872786
1-(dicyclopropylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 36977921
1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-pyrimidin-4-ylurea
CID 125141657
1-[1-(4-chlorophenyl)ethyl]-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 78881674
1-methoxy-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 131154196
(2S)-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 95395819
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 91661830
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea (CID 100751884) is 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea is CN(C)C[C@@H](NC(=O)NCc1ccnn1C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The InChIKey is LQSXLYFFRUORKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-21(2)11-15(12-4-6-13(17)7-5-12)20-16(23)18-10-14-8-9-19-22(14)3/h4-9,15H,10-11H2,1-3H3,(H2,18,20,23)/t15-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea has a molecular weight of 335.84 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 100751884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).