2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea

C20H20F2N4O3 — CID 10046668

IUPAC2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H20F2N4O3/c1-28-15-8-4-14(5-9-15)26-18(12-17(25-26)19(21)22)13-2-6-16(7-3-13)29-11-10-24-20(23)27/h2-9,12,19H,10-11H2,1H3,(H3,23,24,27)
InChIKeyQLAJUMUUDDMEHU-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.53
Rot. Bonds8

About 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea

2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea (PubChem CID 10046668) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
PubChem CID10046668
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H20F2N4O3/c1-28-15-8-4-14(5-9-15)26-18(12-17(25-26)19(21)22)13-2-6-16(7-3-13)29-11-10-24-20(23)27/h2-9,12,19H,10-11H2,1H3,(H3,23,24,27)
InChIKeyQLAJUMUUDDMEHU-UHFFFAOYSA-N
XLogP3.53
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea?
The IUPAC name of 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea (CID 10046668) is 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea is COc1ccc(-n2nc(C(F)F)cc2-c2ccc(OCCNC(N)=O)cc2)cc1.
What is the InChIKey of 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea?
The InChIKey is QLAJUMUUDDMEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-28-15-8-4-14(5-9-15)26-18(12-17(25-26)19(21)22)13-2-6-16(7-3-13)29-11-10-24-20(23)27/h2-9,12,19H,10-11H2,1H3,(H3,23,24,27).
What are the key properties of 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea?
2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea has a molecular weight of 402.40 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea is sourced from PubChem (CID 10046668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).