N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide

C17H22N4O2 — CID 94035417

IUPACN-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(N)=O)c2ccccc2)nn1C(C)(C)C
InChIInChI=1S/C17H22N4O2/c1-11-10-13(20-21(11)17(2,3)4)16(23)19-14(15(18)22)12-8-6-5-7-9-12/h5-10,14H,1-4H3,(H2,18,22)(H,19,23)/t14-/m0/s1
InChIKeyZTLCSTKTYPWFMR-AWEZNQCLSA-N
MW314.39 g/mol
LogP1.90
Rot. Bonds4

About N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide

N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide (PubChem CID 94035417) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide
PubChem CID94035417
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(N)=O)c2ccccc2)nn1C(C)(C)C
InChIInChI=1S/C17H22N4O2/c1-11-10-13(20-21(11)17(2,3)4)16(23)19-14(15(18)22)12-8-6-5-7-9-12/h5-10,14H,1-4H3,(H2,18,22)(H,19,23)/t14-/m0/s1
InChIKeyZTLCSTKTYPWFMR-AWEZNQCLSA-N
XLogP1.90
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide (CID 94035417) is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@H](C(N)=O)c2ccccc2)nn1C(C)(C)C.
What is the InChIKey of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide?
The InChIKey is ZTLCSTKTYPWFMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-10-13(20-21(11)17(2,3)4)16(23)19-14(15(18)22)12-8-6-5-7-9-12/h5-10,14H,1-4H3,(H2,18,22)(H,19,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide?
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 94035417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).