tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C17H20F3N3O4 — CID 138722296

IUPACtert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(O)O)c1
InChIInChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(26)21-9-10-5-4-6-11(7-10)23-12(14(24)25)8-13(22-23)17(18,19)20/h4-8,14,24-25H,9H2,1-3H3,(H,21,26)
InChIKeyDQCWCGBKEJCSOM-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 138722296) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID138722296
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Nametert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(O)O)c1
InChIInChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(26)21-9-10-5-4-6-11(7-10)23-12(14(24)25)8-13(22-23)17(18,19)20/h4-8,14,24-25H,9H2,1-3H3,(H,21,26)
InChIKeyDQCWCGBKEJCSOM-UHFFFAOYSA-N
XLogP2.90
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
CID 86611420
tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665725
tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 135323374
tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665717
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 170047999
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665656
cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylphenyl)methyl]carbamic acid
CID 126665686
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
[3-[(cyclopropylmethylamino)-[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]methanesulfinic acid
CID 135323731
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665532

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 138722296) is tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(O)O)c1.
What is the InChIKey of tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is DQCWCGBKEJCSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(26)21-9-10-5-4-6-11(7-10)23-12(14(24)25)8-13(22-23)17(18,19)20/h4-8,14,24-25H,9H2,1-3H3,(H,21,26).
What are the key properties of tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 387.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 138722296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).