tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate

C13H22N4O2 — CID 166560021

IUPACtert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1cnn(CC2CC2)c1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)16-14-6-11-7-15-17(9-11)8-10-4-5-10/h7,9-10,14H,4-6,8H2,1-3H3,(H,16,18)
InChIKeyKNQJUQOQJGPAOC-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate

tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate (PubChem CID 166560021) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate
PubChem CID166560021
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1cnn(CC2CC2)c1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)16-14-6-11-7-15-17(9-11)8-10-4-5-10/h7,9-10,14H,4-6,8H2,1-3H3,(H,16,18)
InChIKeyKNQJUQOQJGPAOC-UHFFFAOYSA-N
XLogP1.82
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(cyclopropylmethylamino)carbamate
CID 67491579
tert-butyl N-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 146203721
tert-butyl N-[2-cyclopropyl-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107251850
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016
tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103740168
tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107241305
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
tert-butyl N-[(1-pyrrolidin-3-ylpyrazol-4-yl)methyl]carbamate
CID 175100182
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
tert-butyl N-[(2S)-2-cyclopropyl-2-[(1-methylpyrazol-4-yl)methylamino]propyl]carbamate
CID 124509244
tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784839
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate (CID 166560021) is tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate is CC(C)(C)OC(=O)NNCc1cnn(CC2CC2)c1.
What is the InChIKey of tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate?
The InChIKey is KNQJUQOQJGPAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)16-14-6-11-7-15-17(9-11)8-10-4-5-10/h7,9-10,14H,4-6,8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate?
tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate has a molecular weight of 266.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(cyclopropylmethyl)pyrazol-4-yl]methylamino]carbamate is sourced from PubChem (CID 166560021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).