tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate

C15H25N5O2 — CID 164636991

IUPACtert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate
SMILESC[C@H](C#N)CNCc1c(CNC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C15H25N5O2/c1-11(6-16)7-17-10-13-12(9-19-20(13)5)8-18-14(21)22-15(2,3)4/h9,11,17H,7-8,10H2,1-5H3,(H,18,21)/t11-/m1/s1
InChIKeyTUZOYXMWKPDUAD-LLVKDONJSA-N
MW307.40 g/mol
LogP1.69
Rot. Bonds6

About tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate

tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate (PubChem CID 164636991) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate
PubChem CID164636991
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Nametert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate
SMILESC[C@H](C#N)CNCc1c(CNC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C15H25N5O2/c1-11(6-16)7-17-10-13-12(9-19-20(13)5)8-18-14(21)22-15(2,3)4/h9,11,17H,7-8,10H2,1-5H3,(H,18,21)/t11-/m1/s1
InChIKeyTUZOYXMWKPDUAD-LLVKDONJSA-N
XLogP1.69
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(aminomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 71305923
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-3-yl)methyl]carbamate
CID 121207408
tert-butyl 1-(piperidin-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 121552363
tert-butyl N-((4-bromo-1-methyl-1H-pyrazol-5-yl)methyl)carbamate
CID 125511659
tert-butyl 3-((methylamino)methyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 132398472
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-5-yl)methyl]carbamate
CID 146082048
tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
tert-butyl 3-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxylate
CID 75422429
tert-butyl N-[(1R,2R)-2-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]cyclohexyl]carbamate
CID 86784061
tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 99606833
tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate
CID 99792041
tert-butyl (4R)-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpyrrolidine-1-carboxylate
CID 164630510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate (CID 164636991) is tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate is C[C@H](C#N)CNCc1c(CNC(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate?
The InChIKey is TUZOYXMWKPDUAD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-11(6-16)7-17-10-13-12(9-19-20(13)5)8-18-14(21)22-15(2,3)4/h9,11,17H,7-8,10H2,1-5H3,(H,18,21)/t11-/m1/s1.
What are the key properties of tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate has a molecular weight of 307.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 164636991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).