2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea

C19H17F3N4O3 — CID 21091035

IUPAC2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
SMILESNC(=O)NCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)17-11-16(26(25-17)13-3-5-14(27)6-4-13)12-1-7-15(8-2-12)29-10-9-24-18(23)28/h1-8,11,27H,9-10H2,(H3,23,24,28)
InChIKeyBRLDMEMQEIMXMW-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea

2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea (PubChem CID 21091035) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
PubChem CID21091035
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
SMILESNC(=O)NCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)17-11-16(26(25-17)13-3-5-14(27)6-4-13)12-1-7-15(8-2-12)29-10-9-24-18(23)28/h1-8,11,27H,9-10H2,(H3,23,24,28)
InChIKeyBRLDMEMQEIMXMW-UHFFFAOYSA-N
XLogP3.31
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
CID 158524383
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 58806843
2-[4-[3-(2-methoxyethoxy)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091064
[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
CID 21090964
1-[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-1,3,3-trimethylurea
CID 21091141
2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine
CID 21090708
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
CID 58806583
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
CID 58806632
2-[4-[3-chloro-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091069

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea?
The IUPAC name of 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea (CID 21091035) is 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea is NC(=O)NCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea?
The InChIKey is BRLDMEMQEIMXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c20-19(21,22)17-11-16(26(25-17)13-3-5-14(27)6-4-13)12-1-7-15(8-2-12)29-10-9-24-18(23)28/h1-8,11,27H,9-10H2,(H3,23,24,28).
What are the key properties of 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea?
2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea has a molecular weight of 406.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea is sourced from PubChem (CID 21091035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).