(2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol

C12H23N3O — CID 136581072

IUPAC(2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-5-10(8-16)13-6-9-7-14-15-11(9)12(2,3)4/h7,10,13,16H,5-6,8H2,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyHUJCJCLVZCHKDV-JTQLQIEISA-N
MW225.34 g/mol
LogP1.57
Rot. Bonds5

About (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol

(2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol (PubChem CID 136581072) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol
PubChem CID136581072
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-5-10(8-16)13-6-9-7-14-15-11(9)12(2,3)4/h7,10,13,16H,5-6,8H2,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyHUJCJCLVZCHKDV-JTQLQIEISA-N
XLogP1.57
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol (CID 136581072) is (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cn[nH]c1C(C)(C)C.
What is the InChIKey of (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol?
The InChIKey is HUJCJCLVZCHKDV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-10(8-16)13-6-9-7-14-15-11(9)12(2,3)4/h7,10,13,16H,5-6,8H2,1-4H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol?
(2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol has a molecular weight of 225.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 136581072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).