1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C16H19F3N4O2 — CID 2822413

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O2/c1-15(2,3)12-9-13(23(4)22-12)21-14(24)20-10-5-7-11(8-6-10)25-16(17,18)19/h5-9H,1-4H3,(H2,20,21,24)
InChIKeyARCUGUPXHWDMBP-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.26
Rot. Bonds3

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2822413) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2822413
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O2/c1-15(2,3)12-9-13(23(4)22-12)21-14(24)20-10-5-7-11(8-6-10)25-16(17,18)19/h5-9H,1-4H3,(H2,20,21,24)
InChIKeyARCUGUPXHWDMBP-UHFFFAOYSA-N
XLogP4.26
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mapk13-IN-1
CID 17941505
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(2-methoxyphenyl)urea
CID 2811926
1-[1-Methyl-3-(trifluoromethyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-yl]-3-(2,4-difluorophenyl)urea
CID 2810117
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-phenoxy-phenyl)-urea
CID 17941443
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-p-tolyloxy-phenyl)-urea
CID 44286077
N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-N'-[4-(trifluoromethoxy)phenyl]urea
CID 2808956
1-[1-Methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-yl]-3-(3-methoxyphenyl)urea
CID 2810120
1-[3-Tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-phenylurea
CID 10915481
1-[3-Tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea
CID 10926585
N-(4-methoxyphenyl)-2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 16034524
1-[4-(4-Benzyloxy-phenoxy)-phenyl]-3-(5-tert-butyl-2-methyl-2H-pyrazol-3-yl)-urea
CID 44286078
N-(4-{4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-phenoxy}-phenyl)-3-methyl-butyramide
CID 44286080

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 2822413) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ARCUGUPXHWDMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-15(2,3)12-9-13(23(4)22-12)21-14(24)20-10-5-7-11(8-6-10)25-16(17,18)19/h5-9H,1-4H3,(H2,20,21,24).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 356.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2822413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).