1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

C17H23ClN4O — CID 86914201

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4O/c1-13-11-14(2)22(21-13)10-4-8-19-17(23)20-9-7-15-5-3-6-16(18)12-15/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,19,20,23)
InChIKeyMHXANMVAXOJOOF-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.09
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (PubChem CID 86914201) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
PubChem CID86914201
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4O/c1-13-11-14(2)22(21-13)10-4-8-19-17(23)20-9-7-15-5-3-6-16(18)12-15/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,19,20,23)
InChIKeyMHXANMVAXOJOOF-UHFFFAOYSA-N
XLogP3.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111176381
3-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668232
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38159279
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
3-(chloromethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 43470690
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19344624
4-[(3-chlorophenoxy)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293748
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(3-hydroxyphenyl)acetamide
CID 115603539
3-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzamide
CID 35525667
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (CID 86914201) is 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is Cc1cc(C)n(CCCNC(=O)NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The InChIKey is MHXANMVAXOJOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-13-11-14(2)22(21-13)10-4-8-19-17(23)20-9-7-15-5-3-6-16(18)12-15/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea has a molecular weight of 334.85 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 86914201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).