1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

C18H23Cl2FN4O — CID 55738906

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n1
InChIInChI=1S/C18H23Cl2FN4O/c1-10(9-25-12(3)5-11(2)24-25)8-22-18(26)23-13(4)14-6-17(21)16(20)7-15(14)19/h5-7,10,13H,8-9H2,1-4H3,(H2,22,23,26)
InChIKeyYAFXVEFYHWHCGQ-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.64
Rot. Bonds6

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (PubChem CID 55738906) has the molecular formula C18H23Cl2FN4O and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
PubChem CID55738906
Molecular FormulaC18H23Cl2FN4O
Molecular Weight401.31 g/mol
Exact Mass400.12
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n1
InChIInChI=1S/C18H23Cl2FN4O/c1-10(9-25-12(3)5-11(2)24-25)8-22-18(26)23-13(4)14-6-17(21)16(20)7-15(14)19/h5-7,10,13H,8-9H2,1-4H3,(H2,22,23,26)
InChIKeyYAFXVEFYHWHCGQ-UHFFFAOYSA-N
XLogP4.64
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454622
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 56787628
1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 19590515
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 47042487
1-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 86838513
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea
CID 55770177
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047921
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea
CID 87007937

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (CID 55738906) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is Cc1cc(C)n(CC(C)CNC(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n1.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The InChIKey is YAFXVEFYHWHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2FN4O/c1-10(9-25-12(3)5-11(2)24-25)8-22-18(26)23-13(4)14-6-17(21)16(20)7-15(14)19/h5-7,10,13H,8-9H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea has a molecular weight of 401.31 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is sourced from PubChem (CID 55738906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).