tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate

C17H20N2O2 — CID 166993825

IUPACtert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccccc2)c(C2CC2)n1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-11-14(12-7-5-4-6-8-12)15(18-19)13-9-10-13/h4-8,11,13H,9-10H2,1-3H3
InChIKeyLURXQNRAYOUZCX-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.21
Rot. Bonds2

About tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate

tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate (PubChem CID 166993825) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate
PubChem CID166993825
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nametert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccccc2)c(C2CC2)n1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-11-14(12-7-5-4-6-8-12)15(18-19)13-9-10-13/h4-8,11,13H,9-10H2,1-3H3
InChIKeyLURXQNRAYOUZCX-UHFFFAOYSA-N
XLogP4.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate
CID 110089858
tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate
CID 58547347
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl 3-methoxy-4-pyridin-2-ylpyrazole-1-carboxylate
CID 168921290
tert-butyl N-(1-benzyl-3-cyclopropylpyrazol-4-yl)carbamate
CID 146254523
tert-butyl 3,4-dimethylpyrazole-1-carboxylate
CID 89010836
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-phenylpyrazole-3-carboxylate
CID 138857628
tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90370102
tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate
CID 11418646
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate (CID 166993825) is tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccccc2)c(C2CC2)n1.
What is the InChIKey of tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate?
The InChIKey is LURXQNRAYOUZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-11-14(12-7-5-4-6-8-12)15(18-19)13-9-10-13/h4-8,11,13H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate?
tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopropyl-4-phenylpyrazole-1-carboxylate is sourced from PubChem (CID 166993825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).