1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea

C17H19ClF3N5O2 — CID 21104976

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H19ClF3N5O2/c18-12-1-3-13(4-2-12)26-15(17(19,20)21)14(11-23-26)24-16(27)22-5-6-25-7-9-28-10-8-25/h1-4,11H,5-10H2,(H2,22,24,27)
InChIKeyXVBPJYSSCLMMSB-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.00
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 21104976) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID21104976
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H19ClF3N5O2/c18-12-1-3-13(4-2-12)26-15(17(19,20)21)14(11-23-26)24-16(27)22-5-6-25-7-9-28-10-8-25/h1-4,11H,5-10H2,(H2,22,24,27)
InChIKeyXVBPJYSSCLMMSB-UHFFFAOYSA-N
XLogP3.00
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea (CID 21104976) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is XVBPJYSSCLMMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2/c18-12-1-3-13(4-2-12)26-15(17(19,20)21)14(11-23-26)24-16(27)22-5-6-25-7-9-28-10-8-25/h1-4,11H,5-10H2,(H2,22,24,27).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 417.82 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 21104976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).