1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea

C20H30N4O2 — CID 125443803

IUPAC1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea
SMILESCCn1nc(C)c([C@H](C)NC(=O)N(CCCO)Cc2ccccc2)c1C
InChIInChI=1S/C20H30N4O2/c1-5-24-17(4)19(16(3)22-24)15(2)21-20(26)23(12-9-13-25)14-18-10-7-6-8-11-18/h6-8,10-11,15,25H,5,9,12-14H2,1-4H3,(H,21,26)/t15-/m0/s1
InChIKeyMLKQGTTYDJVBCJ-HNNXBMFYSA-N
MW358.49 g/mol
LogP3.18
Rot. Bonds8

About 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea

1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea (PubChem CID 125443803) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea
PubChem CID125443803
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea
SMILESCCn1nc(C)c([C@H](C)NC(=O)N(CCCO)Cc2ccccc2)c1C
InChIInChI=1S/C20H30N4O2/c1-5-24-17(4)19(16(3)22-24)15(2)21-20(26)23(12-9-13-25)14-18-10-7-6-8-11-18/h6-8,10-11,15,25H,5,9,12-14H2,1-4H3,(H,21,26)/t15-/m0/s1
InChIKeyMLKQGTTYDJVBCJ-HNNXBMFYSA-N
XLogP3.18
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea?
The IUPAC name of 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea (CID 125443803) is 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea?
The canonical SMILES for 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea is CCn1nc(C)c([C@H](C)NC(=O)N(CCCO)Cc2ccccc2)c1C.
What is the InChIKey of 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea?
The InChIKey is MLKQGTTYDJVBCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-5-24-17(4)19(16(3)22-24)15(2)21-20(26)23(12-9-13-25)14-18-10-7-6-8-11-18/h6-8,10-11,15,25H,5,9,12-14H2,1-4H3,(H,21,26)/t15-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea?
1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea has a molecular weight of 358.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 125443803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).