tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate

C17H28N4O2 — CID 107094696

IUPACtert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate
SMILESC=Cn1cc(CNCCCN(C(=O)OC(C)(C)C)C2CC2)cn1
InChIInChI=1S/C17H28N4O2/c1-5-20-13-14(12-19-20)11-18-9-6-10-21(15-7-8-15)16(22)23-17(2,3)4/h5,12-13,15,18H,1,6-11H2,2-4H3
InChIKeyCBQOBBJFNDBZRP-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.86
Rot. Bonds8

About tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate

tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate (PubChem CID 107094696) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate
PubChem CID107094696
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate
SMILESC=Cn1cc(CNCCCN(C(=O)OC(C)(C)C)C2CC2)cn1
InChIInChI=1S/C17H28N4O2/c1-5-20-13-14(12-19-20)11-18-9-6-10-21(15-7-8-15)16(22)23-17(2,3)4/h5,12-13,15,18H,1,6-11H2,2-4H3
InChIKeyCBQOBBJFNDBZRP-UHFFFAOYSA-N
XLogP2.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2-(4-amino-1H-pyrazol-1-yl)ethyl)carbamate
CID 70984316
tert-butyl (3-(4-amino-1H-pyrazol-1-yl)propyl)carbamate
CID 84728083
Tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 56827321
tert-butyl N-(2-pyrazol-1-ylethyl)carbamate
CID 65143092
tert-butyl [3-(1H-pyrazol-1-yl)propyl]carbamate
CID 69176267
tert-butyl 3-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxylate
CID 75422429
ethyl N-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropyl]carbamate
CID 38482795
N-[2-[cyclopropyl(methyl)amino]ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 51093456
tert-butyl N-[(1-cyclopentylpyrazol-4-yl)methyl]carbamate
CID 75505809
tert-butyl N-[(1-but-2-ynylpyrazol-4-yl)methyl]carbamate
CID 75508475
tert-butyl N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]carbamate
CID 99831339
Tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate
CID 119040734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate (CID 107094696) is tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate is C=Cn1cc(CNCCCN(C(=O)OC(C)(C)C)C2CC2)cn1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is CBQOBBJFNDBZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-5-20-13-14(12-19-20)11-18-9-6-10-21(15-7-8-15)16(22)23-17(2,3)4/h5,12-13,15,18H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 320.44 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 107094696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).