tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate

C16H21N5O3 — CID 95309662

IUPACtert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(-c2ccncc2)[nH]n1
InChIInChI=1S/C16H21N5O3/c1-10(18-15(23)24-16(2,3)4)14(22)19-13-9-12(20-21-13)11-5-7-17-8-6-11/h5-10H,1-4H3,(H,18,23)(H2,19,20,21,22)/t10-/m0/s1
InChIKeyHXLWFUZHAMKXSC-JTQLQIEISA-N
MW331.38 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate (PubChem CID 95309662) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate
PubChem CID95309662
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(-c2ccncc2)[nH]n1
InChIInChI=1S/C16H21N5O3/c1-10(18-15(23)24-16(2,3)4)14(22)19-13-9-12(20-21-13)11-5-7-17-8-6-11/h5-10H,1-4H3,(H,18,23)(H2,19,20,21,22)/t10-/m0/s1
InChIKeyHXLWFUZHAMKXSC-JTQLQIEISA-N
XLogP2.32
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate (CID 95309662) is tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(-c2ccncc2)[nH]n1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate?
The InChIKey is HXLWFUZHAMKXSC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10(18-15(23)24-16(2,3)4)14(22)19-13-9-12(20-21-13)11-5-7-17-8-6-11/h5-10H,1-4H3,(H,18,23)(H2,19,20,21,22)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate has a molecular weight of 331.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 95309662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).