1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea

C24H20ClFN4O2 — CID 143256797

IUPAC1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea
SMILESCc1cccc(NC(=O)Nc2cc(-c3ccccc3F)nn2-c2cccc(CO)c2)c1Cl
InChIInChI=1S/C24H20ClFN4O2/c1-15-6-4-11-20(23(15)25)27-24(32)28-22-13-21(18-9-2-3-10-19(18)26)29-30(22)17-8-5-7-16(12-17)14-31/h2-13,31H,14H2,1H3,(H2,27,28,32)
InChIKeyJVXHKXLRBMZQQQ-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.78
Rot. Bonds5

About 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea

1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea (PubChem CID 143256797) has the molecular formula C24H20ClFN4O2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea
PubChem CID143256797
Molecular FormulaC24H20ClFN4O2
Molecular Weight450.90 g/mol
Exact Mass450.13
IUPAC Name1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea
SMILESCc1cccc(NC(=O)Nc2cc(-c3ccccc3F)nn2-c2cccc(CO)c2)c1Cl
InChIInChI=1S/C24H20ClFN4O2/c1-15-6-4-11-20(23(15)25)27-24(32)28-22-13-21(18-9-2-3-10-19(18)26)29-30(22)17-8-5-7-16(12-17)14-31/h2-13,31H,14H2,1H3,(H2,27,28,32)
InChIKeyJVXHKXLRBMZQQQ-UHFFFAOYSA-N
XLogP5.78
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea?
The IUPAC name of 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea (CID 143256797) is 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea is Cc1cccc(NC(=O)Nc2cc(-c3ccccc3F)nn2-c2cccc(CO)c2)c1Cl.
What is the InChIKey of 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea?
The InChIKey is JVXHKXLRBMZQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2/c1-15-6-4-11-20(23(15)25)27-24(32)28-22-13-21(18-9-2-3-10-19(18)26)29-30(22)17-8-5-7-16(12-17)14-31/h2-13,31H,14H2,1H3,(H2,27,28,32).
What are the key properties of 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea?
1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea has a molecular weight of 450.90 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 143256797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).