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

C19H28N4O2 — CID 114267998

IUPACtert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1cn[nH]c1-c1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O2/c1-14(23(5)18(24)25-19(2,3)4)11-20-12-16-13-21-22-17(16)15-9-7-6-8-10-15/h6-10,13-14,20H,11-12H2,1-5H3,(H,21,22)
InChIKeyPHSRKQFOZBVVMS-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.42
Rot. Bonds6

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

tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate (PubChem CID 114267998) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate
PubChem CID114267998
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Nametert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1cn[nH]c1-c1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O2/c1-14(23(5)18(24)25-19(2,3)4)11-20-12-16-13-21-22-17(16)15-9-7-6-8-10-15/h6-10,13-14,20H,11-12H2,1-5H3,(H,21,22)
InChIKeyPHSRKQFOZBVVMS-UHFFFAOYSA-N
XLogP3.42
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate (CID 114267998) is tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate is CC(CNCc1cn[nH]c1-c1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate?
The InChIKey is PHSRKQFOZBVVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14(23(5)18(24)25-19(2,3)4)11-20-12-16-13-21-22-17(16)15-9-7-6-8-10-15/h6-10,13-14,20H,11-12H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate?
tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate has a molecular weight of 344.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 114267998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).