1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea

C17H25N5O2 — CID 94174620

IUPAC1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
SMILESCOc1ccc([C@@H](CNC(=O)Nc2cc(C)nn2C)N(C)C)cc1
InChIInChI=1S/C17H25N5O2/c1-12-10-16(22(4)20-12)19-17(23)18-11-15(21(2)3)13-6-8-14(24-5)9-7-13/h6-10,15H,11H2,1-5H3,(H2,18,19,23)/t15-/m1/s1
InChIKeyXXOUQVASHLAREL-OAHLLOKOSA-N
MW331.42 g/mol
LogP2.16
Rot. Bonds6

About 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea

1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea (PubChem CID 94174620) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
PubChem CID94174620
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
SMILESCOc1ccc([C@@H](CNC(=O)Nc2cc(C)nn2C)N(C)C)cc1
InChIInChI=1S/C17H25N5O2/c1-12-10-16(22(4)20-12)19-17(23)18-11-15(21(2)3)13-6-8-14(24-5)9-7-13/h6-10,15H,11H2,1-5H3,(H2,18,19,23)/t15-/m1/s1
InChIKeyXXOUQVASHLAREL-OAHLLOKOSA-N
XLogP2.16
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 95129214
1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 51080234
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 94024716
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 146080958
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]urea
CID 43001414
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 51168501
1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea
CID 51080232
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-iodophenyl)urea
CID 55697090
1-(2,5-dimethylpyrazol-3-yl)-3-[(2R)-2-(N-methylanilino)propyl]urea
CID 94078524
1-cyclopropyl-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]urea
CID 112501881
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554771
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110302080

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea (CID 94174620) is 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea is COc1ccc([C@@H](CNC(=O)Nc2cc(C)nn2C)N(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The InChIKey is XXOUQVASHLAREL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12-10-16(22(4)20-12)19-17(23)18-11-15(21(2)3)13-6-8-14(24-5)9-7-13/h6-10,15H,11H2,1-5H3,(H2,18,19,23)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea has a molecular weight of 331.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea is sourced from PubChem (CID 94174620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).