1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea

C23H25F3N4O — CID 78889726

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N4O/c1-15(18-10-12-19(13-11-18)23(24,25)26)27-22(31)29(4)14-21-16(2)28-30(17(21)3)20-8-6-5-7-9-20/h5-13,15H,14H2,1-4H3,(H,27,31)
InChIKeyQEYKOXXCPBQSCB-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.41
Rot. Bonds5

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 78889726) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID78889726
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N4O/c1-15(18-10-12-19(13-11-18)23(24,25)26)27-22(31)29(4)14-21-16(2)28-30(17(21)3)20-8-6-5-7-9-20/h5-13,15H,14H2,1-4H3,(H,27,31)
InChIKeyQEYKOXXCPBQSCB-UHFFFAOYSA-N
XLogP5.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
CID 78833744
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 56827708
4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55371596
3-acetamido-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55363766
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55669307
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 87003618
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55363738
2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763735

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 78889726) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is QEYKOXXCPBQSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-15(18-10-12-19(13-11-18)23(24,25)26)27-22(31)29(4)14-21-16(2)28-30(17(21)3)20-8-6-5-7-9-20/h5-13,15H,14H2,1-4H3,(H,27,31).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 430.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 78889726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).