[(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate

C15H12F3N3O2 — CID 140648506

IUPAC[(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
SMILESC#Cc1cnn(C)c1NC(=O)O[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H12F3N3O2/c1-3-10-9-19-21(2)13(10)20-14(22)23-12(15(16,17)18)11-7-5-4-6-8-11/h1,4-9,12H,2H3,(H,20,22)/t12-/m0/s1
InChIKeyYMIRFZRVWUNMHR-LBPRGKRZSA-N
MW323.27 g/mol
LogP3.25
Rot. Bonds3

About [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate

[(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate (PubChem CID 140648506) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
PubChem CID140648506
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name[(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
SMILESC#Cc1cnn(C)c1NC(=O)O[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H12F3N3O2/c1-3-10-9-19-21(2)13(10)20-14(22)23-12(15(16,17)18)11-7-5-4-6-8-11/h1,4-9,12H,2H3,(H,20,22)/t12-/m0/s1
InChIKeyYMIRFZRVWUNMHR-LBPRGKRZSA-N
XLogP3.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.25
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

phenyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
CID 79503955
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
CID 88996352
N-(4-cyano-1-methylpyrazol-5-yl)-2-methoxy-2-phenylacetamide
CID 79504037
1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid
CID 123455299
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
N-(4-cyano-1-methylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309878
4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine
CID 90298633
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid
CID 90298492
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate (CID 140648506) is [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate is C#Cc1cnn(C)c1NC(=O)O[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The InChIKey is YMIRFZRVWUNMHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-3-10-9-19-21(2)13(10)20-14(22)23-12(15(16,17)18)11-7-5-4-6-8-11/h1,4-9,12H,2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
[(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate has a molecular weight of 323.27 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 140648506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).