1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea

C21H23ClN4O2 — CID 86902399

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
SMILESCc1cc(C)n(Cc2cccc(NC(=O)NCCOc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C21H23ClN4O2/c1-15-12-16(2)26(25-15)14-17-4-3-5-19(13-17)24-21(27)23-10-11-28-20-8-6-18(22)7-9-20/h3-9,12-13H,10-11,14H2,1-2H3,(H2,23,24,27)
InChIKeyDXAYPTDPJBCOJD-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.40
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea

1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea (PubChem CID 86902399) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
PubChem CID86902399
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
SMILESCc1cc(C)n(Cc2cccc(NC(=O)NCCOc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C21H23ClN4O2/c1-15-12-16(2)26(25-15)14-17-4-3-5-19(13-17)24-21(27)23-10-11-28-20-8-6-18(22)7-9-20/h3-9,12-13H,10-11,14H2,1-2H3,(H2,23,24,27)
InChIKeyDXAYPTDPJBCOJD-UHFFFAOYSA-N
XLogP4.40
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
CID 86902415
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86902338
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-2-hydroxy-3-methylbutyl]urea
CID 95775635
1-[2-(4-chlorophenoxy)ethyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 55746582
1-(4-chlorophenyl)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 35766516
4-chloro-N-[1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]benzamide
CID 86901739
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 86902383
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-ethylbutanediamide
CID 146087761
1-[2-(4-chlorophenoxy)ethyl]-3-(3,4-difluorophenyl)urea
CID 112971005
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86902460
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19451177
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19525235

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea (CID 86902399) is 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea is Cc1cc(C)n(Cc2cccc(NC(=O)NCCOc3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea?
The InChIKey is DXAYPTDPJBCOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-15-12-16(2)26(25-15)14-17-4-3-5-19(13-17)24-21(27)23-10-11-28-20-8-6-18(22)7-9-20/h3-9,12-13H,10-11,14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea?
1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea has a molecular weight of 398.89 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 86902399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).