3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea

C19H28N4O2 — CID 125446420

IUPAC3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
SMILESCOCC(C)(C)CNC(=O)N(C)[C@@H](C)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H28N4O2/c1-14(23(4)18(24)20-12-19(2,3)13-25-5)16-11-17(22-21-16)15-9-7-6-8-10-15/h6-11,14H,12-13H2,1-5H3,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyOMHUDHOZWYOTOM-AWEZNQCLSA-N
MW344.46 g/mol
LogP3.45
Rot. Bonds7

About 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea

3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea (PubChem CID 125446420) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
PubChem CID125446420
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
SMILESCOCC(C)(C)CNC(=O)N(C)[C@@H](C)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H28N4O2/c1-14(23(4)18(24)20-12-19(2,3)13-25-5)16-11-17(22-21-16)15-9-7-6-8-10-15/h6-11,14H,12-13H2,1-5H3,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyOMHUDHOZWYOTOM-AWEZNQCLSA-N
XLogP3.45
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?
The IUPAC name of 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea (CID 125446420) is 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea.
What is the SMILES notation for 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?
The canonical SMILES for 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea is COCC(C)(C)CNC(=O)N(C)[C@@H](C)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?
The InChIKey is OMHUDHOZWYOTOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14(23(4)18(24)20-12-19(2,3)13-25-5)16-11-17(22-21-16)15-9-7-6-8-10-15/h6-11,14H,12-13H2,1-5H3,(H,20,24)(H,21,22)/t14-/m0/s1.
What are the key properties of 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?
3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea has a molecular weight of 344.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2,2-dimethylpropyl)-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea is sourced from PubChem (CID 125446420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).