tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate

C19H21F3N4O3 — CID 172914782

IUPACtert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2OC(F)(F)F)cn1
InChIInChI=1S/C19H21F3N4O3/c1-18(2,3)29-17(27)24-7-4-8-26-12-14(11-25-26)15-6-5-13(10-23)9-16(15)28-19(20,21)22/h5-6,9,11-12H,4,7-8H2,1-3H3,(H,24,27)
InChIKeyYUXDJXDVNZJOLG-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate (PubChem CID 172914782) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
PubChem CID172914782
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Nametert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2OC(F)(F)F)cn1
InChIInChI=1S/C19H21F3N4O3/c1-18(2,3)29-17(27)24-7-4-8-26-12-14(11-25-26)15-6-5-13(10-23)9-16(15)28-19(20,21)22/h5-6,9,11-12H,4,7-8H2,1-3H3,(H,24,27)
InChIKeyYUXDJXDVNZJOLG-UHFFFAOYSA-N
XLogP4.24
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706
tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172914755
4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
CID 170855207
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
CID 154687839
CID 154687839
3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750
tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
CID 172909538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate (CID 172914782) is tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(C#N)cc2OC(F)(F)F)cn1.
What is the InChIKey of tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate?
The InChIKey is YUXDJXDVNZJOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-18(2,3)29-17(27)24-7-4-8-26-12-14(11-25-26)15-6-5-13(10-23)9-16(15)28-19(20,21)22/h5-6,9,11-12H,4,7-8H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate has a molecular weight of 410.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 172914782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).