4-[(2S)-butan-2-yl]-1H-pyrazole

C7H12N2 — CID 14746486

IUPAC4-[(2S)-butan-2-yl]-1H-pyrazole
SMILESCC[C@H](C)c1cn[nH]c1
InChIInChI=1S/C7H12N2/c1-3-6(2)7-4-8-9-5-7/h4-6H,3H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKeyIGSGRZGYPSFKAS-LURJTMIESA-N
MW124.19 g/mol
LogP1.92
Rot. Bonds2

About 4-[(2S)-butan-2-yl]-1H-pyrazole

4-[(2S)-butan-2-yl]-1H-pyrazole (PubChem CID 14746486) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]-1H-pyrazole
PubChem CID14746486
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name4-[(2S)-butan-2-yl]-1H-pyrazole
SMILESCC[C@H](C)c1cn[nH]c1
InChIInChI=1S/C7H12N2/c1-3-6(2)7-4-8-9-5-7/h4-6H,3H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKeyIGSGRZGYPSFKAS-LURJTMIESA-N
XLogP1.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]-1H-pyrazole?
The IUPAC name of 4-[(2S)-butan-2-yl]-1H-pyrazole (CID 14746486) is 4-[(2S)-butan-2-yl]-1H-pyrazole.
What is the SMILES notation for 4-[(2S)-butan-2-yl]-1H-pyrazole?
The canonical SMILES for 4-[(2S)-butan-2-yl]-1H-pyrazole is CC[C@H](C)c1cn[nH]c1.
What is the InChIKey of 4-[(2S)-butan-2-yl]-1H-pyrazole?
The InChIKey is IGSGRZGYPSFKAS-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N2/c1-3-6(2)7-4-8-9-5-7/h4-6H,3H2,1-2H3,(H,8,9)/t6-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]-1H-pyrazole?
4-[(2S)-butan-2-yl]-1H-pyrazole has a molecular weight of 124.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]-1H-pyrazole is sourced from PubChem (CID 14746486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).