tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate

C18H24N4O3 — CID 94462168

IUPACtert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H24N4O3/c1-13(21-17(24)25-18(2,3)4)16(23)19-12-14-6-8-15(9-7-14)22-11-5-10-20-22/h5-11,13H,12H2,1-4H3,(H,19,23)(H,21,24)/t13-/m0/s1
InChIKeyGRKTZOZDCIRHIP-ZDUSSCGKSA-N
MW344.42 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate (PubChem CID 94462168) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate
PubChem CID94462168
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H24N4O3/c1-13(21-17(24)25-18(2,3)4)16(23)19-12-14-6-8-15(9-7-14)22-11-5-10-20-22/h5-11,13H,12H2,1-4H3,(H,19,23)(H,21,24)/t13-/m0/s1
InChIKeyGRKTZOZDCIRHIP-ZDUSSCGKSA-N
XLogP2.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(methylamino)-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide;hydrochloride
CID 119725281
tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167178809
tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate
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N-propan-2-yl-2-[(4-pyrazol-1-ylphenyl)methylamino]acetamide
CID 43232183
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate
CID 58292272
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
CID 71912710
tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate (CID 94462168) is tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate?
The InChIKey is GRKTZOZDCIRHIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13(21-17(24)25-18(2,3)4)16(23)19-12-14-6-8-15(9-7-14)22-11-5-10-20-22/h5-11,13H,12H2,1-4H3,(H,19,23)(H,21,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate has a molecular weight of 344.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 94462168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).