tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate

C14H19BrN4O2S — CID 107256103

IUPACtert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1CNCc1sccc1Br
InChIInChI=1S/C14H19BrN4O2S/c1-14(2,3)21-13(20)18-12-9(7-17-19-12)6-16-8-11-10(15)4-5-22-11/h4-5,7,16H,6,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyJIKNFUDZOHOHIU-UHFFFAOYSA-N
MW387.30 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate

tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate (PubChem CID 107256103) has the molecular formula C14H19BrN4O2S and a molecular weight of 387.30 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
PubChem CID107256103
Molecular FormulaC14H19BrN4O2S
Molecular Weight387.30 g/mol
Exact Mass386.04
IUPAC Nametert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1CNCc1sccc1Br
InChIInChI=1S/C14H19BrN4O2S/c1-14(2,3)21-13(20)18-12-9(7-17-19-12)6-16-8-11-10(15)4-5-22-11/h4-5,7,16H,6,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyJIKNFUDZOHOHIU-UHFFFAOYSA-N
XLogP3.87
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256095
tert-butyl N-[4-[(pyridin-2-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107256122
tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 104756602
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-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256004
tert-butyl N-[4-[(pentylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107255997
tert-butyl N-[2-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 107240265
tert-butyl N-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256114
tert-butyl N-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclobutyl]carbamate
CID 104756818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate (CID 107256103) is tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1[nH]ncc1CNCc1sccc1Br.
What is the InChIKey of tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate?
The InChIKey is JIKNFUDZOHOHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2S/c1-14(2,3)21-13(20)18-12-9(7-17-19-12)6-16-8-11-10(15)4-5-22-11/h4-5,7,16H,6,8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate?
tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate has a molecular weight of 387.30 g/mol, XLogP of 3.87, 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-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 107256103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).