1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea

C17H21F3N4O — CID 19407564

IUPAC1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
SMILESCCCCNC(=O)Nc1cc(C)n(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H21F3N4O/c1-3-4-8-21-16(25)22-15-9-12(2)24(23-15)11-13-6-5-7-14(10-13)17(18,19)20/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,21,22,23,25)
InChIKeyZNMHOJLTWAEMCL-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.18
Rot. Bonds6

About 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea

1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea (PubChem CID 19407564) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
PubChem CID19407564
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
SMILESCCCCNC(=O)Nc1cc(C)n(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H21F3N4O/c1-3-4-8-21-16(25)22-15-9-12(2)24(23-15)11-13-6-5-7-14(10-13)17(18,19)20/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,21,22,23,25)
InChIKeyZNMHOJLTWAEMCL-UHFFFAOYSA-N
XLogP4.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392878
2-ethoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392892
4-fluoro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392877
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345828
4-bromo-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19345806
3-methoxy-2-methyl-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345952
2,4-dichloro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392895
1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid
CID 19496389
(E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide
CID 19392875
1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
CID 19405566
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345931
2-(4-bromopyrazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392847

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea?
The IUPAC name of 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea (CID 19407564) is 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea is CCCCNC(=O)Nc1cc(C)n(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea?
The InChIKey is ZNMHOJLTWAEMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-3-4-8-21-16(25)22-15-9-12(2)24(23-15)11-13-6-5-7-14(10-13)17(18,19)20/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea?
1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea has a molecular weight of 354.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea is sourced from PubChem (CID 19407564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).