tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate

C13H18N4O2 — CID 170987207

IUPACtert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCn2nc(C#N)cc21
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)15-8-9-4-5-17-11(9)6-10(7-14)16-17/h6,9H,4-5,8H2,1-3H3,(H,15,18)
InChIKeySJFHCODSLCVYEX-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate

tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate (PubChem CID 170987207) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate
PubChem CID170987207
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nametert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCn2nc(C#N)cc21
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)15-8-9-4-5-17-11(9)6-10(7-14)16-17/h6,9H,4-5,8H2,1-3H3,(H,15,18)
InChIKeySJFHCODSLCVYEX-UHFFFAOYSA-N
XLogP1.77
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[[1-[2-cyano-6-(4-methylpiperazin-1-yl)-4-pyridinyl]azetidin-3-yl]methyl]carbamate
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tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
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tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
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tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
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tert-butyl N-[(2-oxopyrrolidin-3-yl)methyl]carbamate
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tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
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tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
CID 145433487
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate (CID 170987207) is tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1CCn2nc(C#N)cc21.
What is the InChIKey of tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate?
The InChIKey is SJFHCODSLCVYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)15-8-9-4-5-17-11(9)6-10(7-14)16-17/h6,9H,4-5,8H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate?
tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-cyano-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 170987207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).