1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea

C25H29ClFN5O2 — CID 66644271

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(N3CCOCC3)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H29ClFN5O2/c1-25(2,3)23-15-20(32(30-23)19-6-4-5-17(26)13-19)16-28-24(33)29-18-7-8-22(21(27)14-18)31-9-11-34-12-10-31/h4-8,13-15H,9-12,16H2,1-3H3,(H2,28,29,33)
InChIKeyXNIVUEXEZLCCBZ-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.12
Rot. Bonds5

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea (PubChem CID 66644271) has the molecular formula C25H29ClFN5O2 and a molecular weight of 485.99 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea
PubChem CID66644271
Molecular FormulaC25H29ClFN5O2
Molecular Weight485.99 g/mol
Exact Mass485.20
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(N3CCOCC3)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H29ClFN5O2/c1-25(2,3)23-15-20(32(30-23)19-6-4-5-17(26)13-19)16-28-24(33)29-18-7-8-22(21(27)14-18)31-9-11-34-12-10-31/h4-8,13-15H,9-12,16H2,1-3H3,(H2,28,29,33)
InChIKeyXNIVUEXEZLCCBZ-UHFFFAOYSA-N
XLogP5.12
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.12
H-Bond Donors ≤ 52
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-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea (CID 66644271) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(N3CCOCC3)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea?
The InChIKey is XNIVUEXEZLCCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O2/c1-25(2,3)23-15-20(32(30-23)19-6-4-5-17(26)13-19)16-28-24(33)29-18-7-8-22(21(27)14-18)31-9-11-34-12-10-31/h4-8,13-15H,9-12,16H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea has a molecular weight of 485.99 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 66644271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).