[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea

C14H17IN4O2 — CID 89346794

IUPAC[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea
SMILESCCc1c(Oc2cccc(CI)c2)n[nH]c1CNC(N)=O
InChIInChI=1S/C14H17IN4O2/c1-2-11-12(8-17-14(16)20)18-19-13(11)21-10-5-3-4-9(6-10)7-15/h3-6H,2,7-8H2,1H3,(H,18,19)(H3,16,17,20)
InChIKeyFRXDLYNSJOCIEP-UHFFFAOYSA-N
MW400.22 g/mol
LogP2.87
Rot. Bonds6

About [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea

[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea (PubChem CID 89346794) has the molecular formula C14H17IN4O2 and a molecular weight of 400.22 g/mol. Its IUPAC name is [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea.

Molecular Properties

Compound Name[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea
PubChem CID89346794
Molecular FormulaC14H17IN4O2
Molecular Weight400.22 g/mol
Exact Mass400.04
IUPAC Name[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea
SMILESCCc1c(Oc2cccc(CI)c2)n[nH]c1CNC(N)=O
InChIInChI=1S/C14H17IN4O2/c1-2-11-12(8-17-14(16)20)18-19-13(11)21-10-5-3-4-9(6-10)7-15/h3-6H,2,7-8H2,1H3,(H,18,19)(H3,16,17,20)
InChIKeyFRXDLYNSJOCIEP-UHFFFAOYSA-N
XLogP2.87
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide
CID 89346839
(3-ethylphenyl)methylurea
CID 70298508
[3-(6-amino-5-ethylpyrimidin-4-yl)oxyphenyl]methanol
CID 80872602
[5-(3-chlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methylurea
CID 58907110
[5,6-diethyl-3-(3-ethylphenoxy)pyridazin-4-yl]methanamine
CID 80508307
2-(3-ethylphenoxy)ethyl 4-[(carbamoylamino)methyl]benzoate
CID 55338836
N-[[2-(3-ethylphenoxy)-4,6-dimethyl-3-pyridinyl]methyl]ethanamine
CID 62296699
4-amino-5-ethyl-N-[2-(3-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxamide
CID 107843338
[3-[2-(dimethylamino)ethoxy]phenyl]methylurea
CID 91413450
2-[3-(methylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 106486329
(3-methylphenyl)methylurea
CID 60776531
4-amino-5-ethyl-N-[[3-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 107210252

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea?
The IUPAC name of [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea (CID 89346794) is [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea.
What is the SMILES notation for [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea?
The canonical SMILES for [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea is CCc1c(Oc2cccc(CI)c2)n[nH]c1CNC(N)=O.
What is the InChIKey of [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea?
The InChIKey is FRXDLYNSJOCIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN4O2/c1-2-11-12(8-17-14(16)20)18-19-13(11)21-10-5-3-4-9(6-10)7-15/h3-6H,2,7-8H2,1H3,(H,18,19)(H3,16,17,20).
What are the key properties of [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea?
[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea has a molecular weight of 400.22 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea is sourced from PubChem (CID 89346794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).