[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid

C16H18F3N3O3 — CID 70816422

IUPAC[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid
SMILESCC(C)(C)c1cc(CNC(=O)O)n(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C16H18F3N3O3/c1-15(2,3)13-8-11(9-20-14(23)24)22(21-13)10-5-4-6-12(7-10)25-16(17,18)19/h4-8,20H,9H2,1-3H3,(H,23,24)
InChIKeyGPOMPQSPXLTSEV-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.84
Rot. Bonds4

About [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid

[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid (PubChem CID 70816422) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid
PubChem CID70816422
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid
SMILESCC(C)(C)c1cc(CNC(=O)O)n(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C16H18F3N3O3/c1-15(2,3)13-8-11(9-20-14(23)24)22(21-13)10-5-4-6-12(7-10)25-16(17,18)19/h4-8,20H,9H2,1-3H3,(H,23,24)
InChIKeyGPOMPQSPXLTSEV-UHFFFAOYSA-N
XLogP3.84
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 164621110
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
CID 89036752
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
CID 70816584
1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
CID 70816600
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
CID 57334881
[2-amino-5-[3-(trifluoromethoxy)phenoxy]phenyl]methylcarbamic acid
CID 68662239

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid?
The IUPAC name of [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid (CID 70816422) is [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid.
What is the SMILES notation for [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid?
The canonical SMILES for [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid is CC(C)(C)c1cc(CNC(=O)O)n(-c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid?
The InChIKey is GPOMPQSPXLTSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-15(2,3)13-8-11(9-20-14(23)24)22(21-13)10-5-4-6-12(7-10)25-16(17,18)19/h4-8,20H,9H2,1-3H3,(H,23,24).
What are the key properties of [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid?
[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid has a molecular weight of 357.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid is sourced from PubChem (CID 70816422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).