tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate

C18H19F2N3O2 — CID 172909538

IUPACtert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
SMILESC#Cc1cc(F)c(F)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H19F2N3O2/c1-5-12-8-15(19)16(20)9-14(12)13-10-22-23(11-13)7-6-21-17(24)25-18(2,3)4/h1,8-11H,6-7H2,2-4H3,(H,21,24)
InChIKeyKADIEHDBYAYZDH-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 172909538) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
PubChem CID172909538
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Nametert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
SMILESC#Cc1cc(F)c(F)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H19F2N3O2/c1-5-12-8-15(19)16(20)9-14(12)13-10-22-23(11-13)7-6-21-17(24)25-18(2,3)4/h1,8-11H,6-7H2,2-4H3,(H,21,24)
InChIKeyKADIEHDBYAYZDH-UHFFFAOYSA-N
XLogP3.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097
tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 171906287
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-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701
tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171394108
5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]thiophene-3-carboxylic acid
CID 170456846
methyl 4-amino-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
CID 142411634
1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole
CID 172909545
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
CID 154687839
CID 154687839
tert-butyl N-[2-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]ethyl]carbamate
CID 146020705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate (CID 172909538) is tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate is C#Cc1cc(F)c(F)cc1-c1cnn(CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is KADIEHDBYAYZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-5-12-8-15(19)16(20)9-14(12)13-10-22-23(11-13)7-6-21-17(24)25-18(2,3)4/h1,8-11H,6-7H2,2-4H3,(H,21,24).
What are the key properties of tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 347.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 172909538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).