1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea

C26H24F3N5O3 — CID 42685232

IUPAC1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea
SMILESCOc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2NC(=O)NCCOc2ccccc2)cc1
InChIInChI=1S/C26H24F3N5O3/c1-36-20-13-7-17(8-14-20)22-23(32-25(35)31-15-16-37-21-5-3-2-4-6-21)24(30)34(33-22)19-11-9-18(10-12-19)26(27,28)29/h2-14H,15-16,30H2,1H3,(H2,31,32,35)
InChIKeyHRAGIXLGXQNVIE-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.35
Rot. Bonds8

About 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea

1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea (PubChem CID 42685232) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea
PubChem CID42685232
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea
SMILESCOc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2NC(=O)NCCOc2ccccc2)cc1
InChIInChI=1S/C26H24F3N5O3/c1-36-20-13-7-17(8-14-20)22-23(32-25(35)31-15-16-37-21-5-3-2-4-6-21)24(30)34(33-22)19-11-9-18(10-12-19)26(27,28)29/h2-14H,15-16,30H2,1H3,(H2,31,32,35)
InChIKeyHRAGIXLGXQNVIE-UHFFFAOYSA-N
XLogP5.35
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea (CID 42685232) is 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea is COc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2NC(=O)NCCOc2ccccc2)cc1.
What is the InChIKey of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The InChIKey is HRAGIXLGXQNVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-36-20-13-7-17(8-14-20)22-23(32-25(35)31-15-16-37-21-5-3-2-4-6-21)24(30)34(33-22)19-11-9-18(10-12-19)26(27,28)29/h2-14H,15-16,30H2,1H3,(H2,31,32,35).
What are the key properties of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea has a molecular weight of 511.50 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 42685232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).