trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate

C21H28N2O3 — CID 135342751

IUPACtrans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCC1[C@H](C(=O)OC(C)(C)C)[C@H]1c1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C21H28N2O3/c1-15-18(19(15)20(24)26-21(2,3)4)17-12-22-23(13-17)10-11-25-14-16-8-6-5-7-9-16/h5-9,12-13,15,18-19H,10-11,14H2,1-4H3/t15?,18-,19+/m1/s1
InChIKeyCYTPLVCQOMLRGA-FWZRCDJUSA-N
MW356.47 g/mol
LogP3.79
Rot. Bonds7

About trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate

trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 135342751) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate
PubChem CID135342751
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametrans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCC1[C@H](C(=O)OC(C)(C)C)[C@H]1c1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C21H28N2O3/c1-15-18(19(15)20(24)26-21(2,3)4)17-12-22-23(13-17)10-11-25-14-16-8-6-5-7-9-16/h5-9,12-13,15,18-19H,10-11,14H2,1-4H3/t15?,18-,19+/m1/s1
InChIKeyCYTPLVCQOMLRGA-FWZRCDJUSA-N
XLogP3.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
tert-butyl N-[7-fluoro-3-[[(1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342311
trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 135345395
4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride
CID 139407916
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
N-methoxy-N-methyl-4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carboxamide
CID 87364188
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
CID 5164506
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate (CID 135342751) is trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate is CC1[C@H](C(=O)OC(C)(C)C)[C@H]1c1cnn(CCOCc2ccccc2)c1.
What is the InChIKey of trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is CYTPLVCQOMLRGA-FWZRCDJUSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15-18(19(15)20(24)26-21(2,3)4)17-12-22-23(13-17)10-11-25-14-16-8-6-5-7-9-16/h5-9,12-13,15,18-19H,10-11,14H2,1-4H3/t15?,18-,19+/m1/s1.
What are the key properties of trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate?
trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 135342751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).