tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate

C12H21N3O3 — CID 136590022

IUPACtert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate
SMILESCn1[nH]c(CCCNC(=O)OC(C)(C)C)cc1=O
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)13-7-5-6-9-8-10(16)15(4)14-9/h8,14H,5-7H2,1-4H3,(H,13,17)
InChIKeyXHUIYSVSASCZFH-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.17
Rot. Bonds4

About tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate

tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate (PubChem CID 136590022) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate
PubChem CID136590022
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate
SMILESCn1[nH]c(CCCNC(=O)OC(C)(C)C)cc1=O
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)13-7-5-6-9-8-10(16)15(4)14-9/h8,14H,5-7H2,1-4H3,(H,13,17)
InChIKeyXHUIYSVSASCZFH-UHFFFAOYSA-N
XLogP1.17
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83846166
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
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tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate
CID 66523332
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
tert-butyl N-[3-(5-amino-3-pyridinyl)propyl]carbamate
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tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate (CID 136590022) is tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate is Cn1[nH]c(CCCNC(=O)OC(C)(C)C)cc1=O.
What is the InChIKey of tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate?
The InChIKey is XHUIYSVSASCZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)13-7-5-6-9-8-10(16)15(4)14-9/h8,14H,5-7H2,1-4H3,(H,13,17).
What are the key properties of tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate?
tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propyl]carbamate is sourced from PubChem (CID 136590022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).