1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea

C17H11ClF4N4O — CID 19405729

IUPAC1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C17H11ClF4N4O/c18-9-1-3-10(4-2-9)23-17(27)24-14-5-6-26(25-14)8-11-15(21)12(19)7-13(20)16(11)22/h1-7H,8H2,(H2,23,24,25,27)
InChIKeyHYXZSLJYWINWBO-UHFFFAOYSA-N
MW398.75 g/mol
LogP4.79
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea

1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea (PubChem CID 19405729) has the molecular formula C17H11ClF4N4O and a molecular weight of 398.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea
PubChem CID19405729
Molecular FormulaC17H11ClF4N4O
Molecular Weight398.75 g/mol
Exact Mass398.06
IUPAC Name1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C17H11ClF4N4O/c18-9-1-3-10(4-2-9)23-17(27)24-14-5-6-26(25-14)8-11-15(21)12(19)7-13(20)16(11)22/h1-7H,8H2,(H2,23,24,25,27)
InChIKeyHYXZSLJYWINWBO-UHFFFAOYSA-N
XLogP4.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea (CID 19405729) is 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea?
The InChIKey is HYXZSLJYWINWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4O/c18-9-1-3-10(4-2-9)23-17(27)24-14-5-6-26(25-14)8-11-15(21)12(19)7-13(20)16(11)22/h1-7H,8H2,(H2,23,24,25,27).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea?
1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea has a molecular weight of 398.75 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]urea is sourced from PubChem (CID 19405729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).