[(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid

C18H25N5O2 — CID 172764627

IUPAC[(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid
SMILES[2H]C([2H])([2H])n1ncc(N)c1-c1ccnc([C@H](CC=C)N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C18H25N5O2/c1-6-7-15(23(17(24)25)18(2,3)4)14-10-12(8-9-20-14)16-13(19)11-21-22(16)5/h6,8-11,15H,1,7,19H2,2-5H3,(H,24,25)/t15-/m0/s1/i5D3
InChIKeyMDLJATXGUNWPJH-QRUBAABZSA-N
MW346.45 g/mol
LogP3.46
Rot. Bonds6

About [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid

[(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid (PubChem CID 172764627) has the molecular formula C18H25N5O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid
PubChem CID172764627
Molecular FormulaC18H25N5O2
Molecular Weight346.45 g/mol
Exact Mass346.22
IUPAC Name[(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid
SMILES[2H]C([2H])([2H])n1ncc(N)c1-c1ccnc([C@H](CC=C)N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C18H25N5O2/c1-6-7-15(23(17(24)25)18(2,3)4)14-10-12(8-9-20-14)16-13(19)11-21-22(16)5/h6,8-11,15H,1,7,19H2,2-5H3,(H,24,25)/t15-/m0/s1/i5D3
InChIKeyMDLJATXGUNWPJH-QRUBAABZSA-N
XLogP3.46
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid (CID 172764627) is [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid is [2H]C([2H])([2H])n1ncc(N)c1-c1ccnc([C@H](CC=C)N(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid?
The InChIKey is MDLJATXGUNWPJH-QRUBAABZSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-6-7-15(23(17(24)25)18(2,3)4)14-10-12(8-9-20-14)16-13(19)11-21-22(16)5/h6,8-11,15H,1,7,19H2,2-5H3,(H,24,25)/t15-/m0/s1/i5D3.
What are the key properties of [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid?
[(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid has a molecular weight of 346.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[4-amino-1-(trideuteriomethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]-tert-butylcarbamic acid is sourced from PubChem (CID 172764627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).