1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea

C15H28N4O2 — CID 96516526

IUPAC1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea
SMILESCCC(CC)[C@@H](O)CNC(=O)N[C@@H](C)c1cn(C)nc1C
InChIInChI=1S/C15H28N4O2/c1-6-12(7-2)14(20)8-16-15(21)17-10(3)13-9-19(5)18-11(13)4/h9-10,12,14,20H,6-8H2,1-5H3,(H2,16,17,21)/t10-,14-/m0/s1
InChIKeyDSCXLMVOOULJCL-HZMBPMFUSA-N
MW296.41 g/mol
LogP1.89
Rot. Bonds7

About 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea

1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea (PubChem CID 96516526) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea
PubChem CID96516526
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea
SMILESCCC(CC)[C@@H](O)CNC(=O)N[C@@H](C)c1cn(C)nc1C
InChIInChI=1S/C15H28N4O2/c1-6-12(7-2)14(20)8-16-15(21)17-10(3)13-9-19(5)18-11(13)4/h9-10,12,14,20H,6-8H2,1-5H3,(H2,16,17,21)/t10-,14-/m0/s1
InChIKeyDSCXLMVOOULJCL-HZMBPMFUSA-N
XLogP1.89
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea?
The IUPAC name of 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea (CID 96516526) is 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea?
The canonical SMILES for 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea is CCC(CC)[C@@H](O)CNC(=O)N[C@@H](C)c1cn(C)nc1C.
What is the InChIKey of 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea?
The InChIKey is DSCXLMVOOULJCL-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-6-12(7-2)14(20)8-16-15(21)17-10(3)13-9-19(5)18-11(13)4/h9-10,12,14,20H,6-8H2,1-5H3,(H2,16,17,21)/t10-,14-/m0/s1.
What are the key properties of 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea?
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea has a molecular weight of 296.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2R)-3-ethyl-2-hydroxypentyl]urea is sourced from PubChem (CID 96516526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).