1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C22H14F5N5O — CID 58302714

IUPAC1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(-c2[nH]ncc2-c2ccncc2)c1F
InChIInChI=1S/C22H14F5N5O/c23-16-5-6-17(31-21(33)30-14-3-1-13(2-4-14)22(25,26)27)19(24)18(16)20-15(11-29-32-20)12-7-9-28-10-8-12/h1-11H,(H,29,32)(H2,30,31,33)
InChIKeyQNUZWNCXXIUMIF-UHFFFAOYSA-N
MW459.38 g/mol
LogP6.08
Rot. Bonds4

About 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 58302714) has the molecular formula C22H14F5N5O and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID58302714
Molecular FormulaC22H14F5N5O
Molecular Weight459.38 g/mol
Exact Mass459.11
IUPAC Name1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(-c2[nH]ncc2-c2ccncc2)c1F
InChIInChI=1S/C22H14F5N5O/c23-16-5-6-17(31-21(33)30-14-3-1-13(2-4-14)22(25,26)27)19(24)18(16)20-15(11-29-32-20)12-7-9-28-10-8-12/h1-11H,(H,29,32)(H2,30,31,33)
InChIKeyQNUZWNCXXIUMIF-UHFFFAOYSA-N
XLogP6.08
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea
CID 44621736
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(1H-indazol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896278
1-[4-fluoro-3-[6-(5-methyl-1H-pyrazol-4-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90403765
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 67184873
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451311
1-(4-chlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-dichlorophenyl)-3-(3,5-difluoro-2-hydroxyphenyl)urea;1-(3,5-difluoro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 157385128
N-(4-chlorophenyl)-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)benzamide
CID 44622677
2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
CID 121264642

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 58302714) is 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(-c2[nH]ncc2-c2ccncc2)c1F.
What is the InChIKey of 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QNUZWNCXXIUMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N5O/c23-16-5-6-17(31-21(33)30-14-3-1-13(2-4-14)22(25,26)27)19(24)18(16)20-15(11-29-32-20)12-7-9-28-10-8-12/h1-11H,(H,29,32)(H2,30,31,33).
What are the key properties of 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 459.38 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58302714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).