1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C23H16Cl2F3N5O2 — CID 91971317

IUPAC1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2Cl)cn1
InChIInChI=1S/C23H16Cl2F3N5O2/c1-33-12-13(11-30-33)21-20(25)19(8-9-29-21)35-16-5-2-14(3-6-16)31-22(34)32-15-4-7-18(24)17(10-15)23(26,27)28/h2-12H,1H3,(H2,31,32,34)
InChIKeyFRSLPLVOBHXMLM-UHFFFAOYSA-N
MW522.31 g/mol
LogP7.24
Rot. Bonds5

About 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 91971317) has the molecular formula C23H16Cl2F3N5O2 and a molecular weight of 522.31 g/mol. Its IUPAC name is 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID91971317
Molecular FormulaC23H16Cl2F3N5O2
Molecular Weight522.31 g/mol
Exact Mass521.06
IUPAC Name1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2Cl)cn1
InChIInChI=1S/C23H16Cl2F3N5O2/c1-33-12-13(11-30-33)21-20(25)19(8-9-29-21)35-16-5-2-14(3-6-16)31-22(34)32-15-4-7-18(24)17(10-15)23(26,27)28/h2-12H,1H3,(H2,31,32,34)
InChIKeyFRSLPLVOBHXMLM-UHFFFAOYSA-N
XLogP7.24
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.31
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 91971317) is 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2Cl)cn1.
What is the InChIKey of 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FRSLPLVOBHXMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N5O2/c1-33-12-13(11-30-33)21-20(25)19(8-9-29-21)35-16-5-2-14(3-6-16)31-22(34)32-15-4-7-18(24)17(10-15)23(26,27)28/h2-12H,1H3,(H2,31,32,34).
What are the key properties of 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 522.31 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91971317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).