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

C15H22N4O2S — CID 107256290

IUPACtert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate
SMILESCn1ncc(CNCc2ccsc2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)18-13-12(9-17-19(13)4)8-16-7-11-5-6-22-10-11/h5-6,9-10,16H,7-8H2,1-4H3,(H,18,20)
InChIKeyMUQAYNXTTPTQSH-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.12
Rot. Bonds5

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

tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate (PubChem CID 107256290) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate
PubChem CID107256290
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate
SMILESCn1ncc(CNCc2ccsc2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)18-13-12(9-17-19(13)4)8-16-7-11-5-6-22-10-11/h5-6,9-10,16H,7-8H2,1-4H3,(H,18,20)
InChIKeyMUQAYNXTTPTQSH-UHFFFAOYSA-N
XLogP3.12
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate (CID 107256290) is tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate is Cn1ncc(CNCc2ccsc2)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate?
The InChIKey is MUQAYNXTTPTQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)18-13-12(9-17-19(13)4)8-16-7-11-5-6-22-10-11/h5-6,9-10,16H,7-8H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate?
tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate has a molecular weight of 322.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 107256290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).