tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate

C17H22F2N4O2 — CID 171394108

IUPACtert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2cc(N)cc(C(F)F)c2)cn1
InChIInChI=1S/C17H22F2N4O2/c1-17(2,3)25-16(24)21-4-5-23-10-13(9-22-23)11-6-12(15(18)19)8-14(20)7-11/h6-10,15H,4-5,20H2,1-3H3,(H,21,24)
InChIKeyYVRDLOAOYAJDRJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate (PubChem CID 171394108) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
PubChem CID171394108
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nametert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2cc(N)cc(C(F)F)c2)cn1
InChIInChI=1S/C17H22F2N4O2/c1-17(2,3)25-16(24)21-4-5-23-10-13(9-22-23)11-6-12(15(18)19)8-14(20)7-11/h6-10,15H,4-5,20H2,1-3H3,(H,21,24)
InChIKeyYVRDLOAOYAJDRJ-UHFFFAOYSA-N
XLogP3.59
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]thiophene-3-carboxylic acid
CID 170456846
tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
CID 172909538
tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 171906287
3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline
CID 171394100
methyl 4-amino-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
CID 142411634
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
tert-butyl N-[2,3-dihydroxy-3-(1-propylpyrazol-4-yl)propyl]carbamate
CID 170831773
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate (CID 171394108) is tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(-c2cc(N)cc(C(F)F)c2)cn1.
What is the InChIKey of tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate?
The InChIKey is YVRDLOAOYAJDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-17(2,3)25-16(24)21-4-5-23-10-13(9-22-23)11-6-12(15(18)19)8-14(20)7-11/h6-10,15H,4-5,20H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate has a molecular weight of 352.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171394108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).