tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate

C32H36F6N6O4 — CID 160864244

IUPACtert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/2C16H18F3N3O2/c1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)21-22(12)4;1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)22(4)21-12/h2*5-9H,1-4H3,(H,20,23)
InChIKeySKWXIGUPJUYLBS-UHFFFAOYSA-N
MW682.67 g/mol
LogP8.91
Rot. Bonds4

About tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate

tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate (PubChem CID 160864244) has the molecular formula C32H36F6N6O4 and a molecular weight of 682.67 g/mol. Its IUPAC name is tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
PubChem CID160864244
Molecular FormulaC32H36F6N6O4
Molecular Weight682.67 g/mol
Exact Mass682.27
IUPAC Nametert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/2C16H18F3N3O2/c1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)21-22(12)4;1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)22(4)21-12/h2*5-9H,1-4H3,(H,20,23)
InChIKeySKWXIGUPJUYLBS-UHFFFAOYSA-N
XLogP8.91
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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tert-butyl N-[4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
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tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
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tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
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[4-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate (CID 160864244) is tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate is Cn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate?
The InChIKey is SKWXIGUPJUYLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18F3N3O2/c1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)21-22(12)4;1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)22(4)21-12/h2*5-9H,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate?
tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate has a molecular weight of 682.67 g/mol, XLogP of 8.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 160864244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).