tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate

C15H26N4O3 — CID 107256057

IUPACtert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1CNCC1CCCOC1
InChIInChI=1S/C15H26N4O3/c1-15(2,3)22-14(20)18-13-12(9-17-19-13)8-16-7-11-5-4-6-21-10-11/h9,11,16H,4-8,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyJJKLNFCNKNPFLR-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.27
Rot. Bonds5

About tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate

tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate (PubChem CID 107256057) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
PubChem CID107256057
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Nametert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1CNCC1CCCOC1
InChIInChI=1S/C15H26N4O3/c1-15(2,3)22-14(20)18-13-12(9-17-19-13)8-16-7-11-5-4-6-21-10-11/h9,11,16H,4-8,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyJJKLNFCNKNPFLR-UHFFFAOYSA-N
XLogP2.27
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256114
tert-butyl N-[4-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256000
tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 114058013
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
tert-butyl N-[4-[(pentylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107255997
tert-butyl N-[4-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107255989
tert-butyl N-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256065
tert-butyl N-[4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256004
tert-butyl N-[4-[[(2,4-dimethylcyclohexyl)amino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256167
tert-butyl N-[4-[[(2,5-dimethylcyclohexyl)amino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256093
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride
CID 56816245
tert-butyl N-[4-[(pyridin-2-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107256122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate (CID 107256057) is tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1[nH]ncc1CNCC1CCCOC1.
What is the InChIKey of tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The InChIKey is JJKLNFCNKNPFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-15(2,3)22-14(20)18-13-12(9-17-19-13)8-16-7-11-5-4-6-21-10-11/h9,11,16H,4-8,10H2,1-3H3,(H2,17,18,19,20).
What are the key properties of tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate?
tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 107256057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).