1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H20F3N5O — CID 22580594

IUPAC1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O/c1-16-20(15-27-22(32)28-18-9-7-8-17(14-18)23(24,25)26)21(30-12-5-6-13-30)31(29-16)19-10-3-2-4-11-19/h2-14H,15H2,1H3,(H2,27,28,32)
InChIKeyUOBBWCSUEOXNJX-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.31
Rot. Bonds5

About 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 22580594) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID22580594
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O/c1-16-20(15-27-22(32)28-18-9-7-8-17(14-18)23(24,25)26)21(30-12-5-6-13-30)31(29-16)19-10-3-2-4-11-19/h2-14H,15H2,1H3,(H2,27,28,32)
InChIKeyUOBBWCSUEOXNJX-UHFFFAOYSA-N
XLogP5.31
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea
CID 22580593
ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate
CID 46261291
1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 151196094
N-(3-anilinopropyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 56586408
1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 52951612
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92752236
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3793083
5-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 15944104
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19328827

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 22580594) is 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UOBBWCSUEOXNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-16-20(15-27-22(32)28-18-9-7-8-17(14-18)23(24,25)26)21(30-12-5-6-13-30)31(29-16)19-10-3-2-4-11-19/h2-14H,15H2,1H3,(H2,27,28,32).
What are the key properties of 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 439.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22580594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).