tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate

C14H23N3O2S — CID 163271558

IUPACtert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)n1ccc(NSC2CC2)n1
InChIInChI=1S/C14H23N3O2S/c1-13(2,3)19-12(18)14(4,5)17-9-8-11(15-17)16-20-10-6-7-10/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyMGMPBHWPPSONMF-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate

tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate (PubChem CID 163271558) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate
PubChem CID163271558
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)n1ccc(NSC2CC2)n1
InChIInChI=1S/C14H23N3O2S/c1-13(2,3)19-12(18)14(4,5)17-9-8-11(15-17)16-20-10-6-7-10/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyMGMPBHWPPSONMF-UHFFFAOYSA-N
XLogP3.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid
CID 154669468
tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
CID 170560960
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
tert-butyl 2-bromo-2-methylpropanoate;tert-butyl 2-methyl-2-pyrazol-1-ylpropanoate;1H-pyrazole
CID 159155368
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
2-methyl-2-[3-(pyrimidine-5-carbonylamino)pyrazol-1-yl]propanoic acid
CID 154740869
tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate
CID 68861315
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate
CID 91006489
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate
CID 126655423
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate (CID 163271558) is tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)n1ccc(NSC2CC2)n1.
What is the InChIKey of tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is MGMPBHWPPSONMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-13(2,3)19-12(18)14(4,5)17-9-8-11(15-17)16-20-10-6-7-10/h8-10H,6-7H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate?
tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 297.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 163271558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).