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

C17H24N4O2 — CID 107255950

IUPACtert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(NCc1cn[nH]c1NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H24N4O2/c1-12(13-8-6-5-7-9-13)18-10-14-11-19-21-15(14)20-16(22)23-17(2,3)4/h5-9,11-12,18H,10H2,1-4H3,(H2,19,20,21,22)
InChIKeyVTMOCJPODRMWMX-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.61
Rot. Bonds5

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

tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate (PubChem CID 107255950) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate
PubChem CID107255950
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(NCc1cn[nH]c1NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H24N4O2/c1-12(13-8-6-5-7-9-13)18-10-14-11-19-21-15(14)20-16(22)23-17(2,3)4/h5-9,11-12,18H,10H2,1-4H3,(H2,19,20,21,22)
InChIKeyVTMOCJPODRMWMX-UHFFFAOYSA-N
XLogP3.61
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[[1-(furan-3-yl)ethylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107255974
tert-butyl N-[4-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107255953
tert-butyl N-[4-[(hex-5-en-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107255938
tert-butyl N-[4-[(pyridin-2-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107256122
tert-butyl N-[4-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256000
tert-butyl N-[4-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107255989
tert-butyl N-[4-[(pentylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107255997
tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 114058013
tert-butyl N-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256065
tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256103
2-[2-[[[(1R)-1-phenylethyl]amino]methyl]phenyl]propan-2-ol
CID 70834223
tert-butyl N-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate (CID 107255950) is tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate is CC(NCc1cn[nH]c1NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The InChIKey is VTMOCJPODRMWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(13-8-6-5-7-9-13)18-10-14-11-19-21-15(14)20-16(22)23-17(2,3)4/h5-9,11-12,18H,10H2,1-4H3,(H2,19,20,21,22).
What are the key properties of tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate?
tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1-phenylethylamino)methyl]-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 107255950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).