1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea

C20H18ClF3N4O — CID 155523430

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
SMILESCC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n[nH]1
InChIInChI=1S/C20H18ClF3N4O/c1-11(2)17-10-18(28-27-17)12-4-3-5-13(8-12)25-19(29)26-14-6-7-16(21)15(9-14)20(22,23)24/h3-11H,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeyREXPOXWKEKDBDY-UHFFFAOYSA-N
MW422.84 g/mol
LogP6.52
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea (PubChem CID 155523430) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
PubChem CID155523430
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
SMILESCC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n[nH]1
InChIInChI=1S/C20H18ClF3N4O/c1-11(2)17-10-18(28-27-17)12-4-3-5-13(8-12)25-19(29)26-14-6-7-16(21)15(9-14)20(22,23)24/h3-11H,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeyREXPOXWKEKDBDY-UHFFFAOYSA-N
XLogP6.52
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea (CID 155523430) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea is CC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n[nH]1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The InChIKey is REXPOXWKEKDBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-11(2)17-10-18(28-27-17)12-4-3-5-13(8-12)25-19(29)26-14-6-7-16(21)15(9-14)20(22,23)24/h3-11H,1-2H3,(H,27,28)(H2,25,26,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea has a molecular weight of 422.84 g/mol, XLogP of 6.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 155523430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).