1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea

C27H23F5N4O3 — CID 58349747

IUPAC1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NC(=O)Nc2ccc(OC(C)(F)F)cc2)cc1C
InChIInChI=1S/C27H23F5N4O3/c1-16-4-9-20(14-17(16)2)36-24(15-23(35-36)18-5-10-22(11-6-18)39-27(30,31)32)34-25(37)33-19-7-12-21(13-8-19)38-26(3,28)29/h4-15H,1-3H3,(H2,33,34,37)
InChIKeyJJDTVHAQVNYVEE-UHFFFAOYSA-N
MW546.50 g/mol
LogP7.69
Rot. Bonds7

About 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea

1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea (PubChem CID 58349747) has the molecular formula C27H23F5N4O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea
PubChem CID58349747
Molecular FormulaC27H23F5N4O3
Molecular Weight546.50 g/mol
Exact Mass546.17
IUPAC Name1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NC(=O)Nc2ccc(OC(C)(F)F)cc2)cc1C
InChIInChI=1S/C27H23F5N4O3/c1-16-4-9-20(14-17(16)2)36-24(15-23(35-36)18-5-10-22(11-6-18)39-27(30,31)32)34-25(37)33-19-7-12-21(13-8-19)38-26(3,28)29/h4-15H,1-3H3,(H2,33,34,37)
InChIKeyJJDTVHAQVNYVEE-UHFFFAOYSA-N
XLogP7.69
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea?
The IUPAC name of 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea (CID 58349747) is 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea is Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NC(=O)Nc2ccc(OC(C)(F)F)cc2)cc1C.
What is the InChIKey of 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea?
The InChIKey is JJDTVHAQVNYVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O3/c1-16-4-9-20(14-17(16)2)36-24(15-23(35-36)18-5-10-22(11-6-18)39-27(30,31)32)34-25(37)33-19-7-12-21(13-8-19)38-26(3,28)29/h4-15H,1-3H3,(H2,33,34,37).
What are the key properties of 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea?
1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea has a molecular weight of 546.50 g/mol, XLogP of 7.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethoxy)phenyl]-3-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 58349747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).