1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea

C21H18ClF4N5O2 — CID 70815582

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(N2CC(O)C2)c(F)c1
InChIInChI=1S/C21H18ClF4N5O2/c22-12-2-1-3-14(6-12)31-15(8-19(29-31)21(24,25)26)9-27-20(33)28-13-4-5-18(17(23)7-13)30-10-16(32)11-30/h1-8,16,32H,9-11H2,(H2,27,28,33)
InChIKeyCRGKMPVPTXQCIN-UHFFFAOYSA-N
MW483.85 g/mol
LogP4.19
Rot. Bonds5

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea (PubChem CID 70815582) has the molecular formula C21H18ClF4N5O2 and a molecular weight of 483.85 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea
PubChem CID70815582
Molecular FormulaC21H18ClF4N5O2
Molecular Weight483.85 g/mol
Exact Mass483.11
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(N2CC(O)C2)c(F)c1
InChIInChI=1S/C21H18ClF4N5O2/c22-12-2-1-3-14(6-12)31-15(8-19(29-31)21(24,25)26)9-27-20(33)28-13-4-5-18(17(23)7-13)30-10-16(32)11-30/h1-8,16,32H,9-11H2,(H2,27,28,33)
InChIKeyCRGKMPVPTXQCIN-UHFFFAOYSA-N
XLogP4.19
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea (CID 70815582) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(N2CC(O)C2)c(F)c1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea?
The InChIKey is CRGKMPVPTXQCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O2/c22-12-2-1-3-14(6-12)31-15(8-19(29-31)21(24,25)26)9-27-20(33)28-13-4-5-18(17(23)7-13)30-10-16(32)11-30/h1-8,16,32H,9-11H2,(H2,27,28,33).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea has a molecular weight of 483.85 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea is sourced from PubChem (CID 70815582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).