1-but-3-ynyl-4-propan-2-ylpyrazole

C10H14N2 — CID 88570779

IUPAC1-but-3-ynyl-4-propan-2-ylpyrazole
SMILESC#CCCn1cc(C(C)C)cn1
InChIInChI=1S/C10H14N2/c1-4-5-6-12-8-10(7-11-12)9(2)3/h1,7-9H,5-6H2,2-3H3
InChIKeyVFYDZYBHQNNQJD-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.03
Rot. Bonds3

About 1-but-3-ynyl-4-propan-2-ylpyrazole

1-but-3-ynyl-4-propan-2-ylpyrazole (PubChem CID 88570779) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 1-but-3-ynyl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-but-3-ynyl-4-propan-2-ylpyrazole
PubChem CID88570779
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name1-but-3-ynyl-4-propan-2-ylpyrazole
SMILESC#CCCn1cc(C(C)C)cn1
InChIInChI=1S/C10H14N2/c1-4-5-6-12-8-10(7-11-12)9(2)3/h1,7-9H,5-6H2,2-3H3
InChIKeyVFYDZYBHQNNQJD-UHFFFAOYSA-N
XLogP2.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methanol;4-propan-2-yl-1-propylpyrazole
CID 164911743
N,N-dimethyl-2-(4-propan-2-ylpyrazol-1-yl)ethanamine
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(1-but-3-ynylpyrazol-4-yl)methanamine
CID 63644007
1-(1-propylpyrazol-4-yl)pent-4-yn-1-ol
CID 103572625
1-ethyl-4-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole
CID 163865872
ethane;1-(2-methylsulfonylethyl)-4-propan-2-ylpyrazole
CID 176666040
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
1-but-3-yn-2-yl-4-propan-2-ylpyrazole
CID 88570782
1-[2-(4-propan-2-ylpyrazol-1-yl)ethyl]piperidine-4-carbonitrile
CID 129212815
2-amino-1-(1-prop-2-ynylpyrazol-4-yl)propan-1-ol
CID 84767898
5-[3-(4-propan-2-ylpyrazol-1-yl)propyl]-2H-tetrazole
CID 70846550
ethane;1-[2-(oxan-4-yl)ethyl]-4-propan-2-ylpyrazole
CID 170609133

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-propan-2-ylpyrazole?
The IUPAC name of 1-but-3-ynyl-4-propan-2-ylpyrazole (CID 88570779) is 1-but-3-ynyl-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-but-3-ynyl-4-propan-2-ylpyrazole?
The canonical SMILES for 1-but-3-ynyl-4-propan-2-ylpyrazole is C#CCCn1cc(C(C)C)cn1.
What is the InChIKey of 1-but-3-ynyl-4-propan-2-ylpyrazole?
The InChIKey is VFYDZYBHQNNQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-4-5-6-12-8-10(7-11-12)9(2)3/h1,7-9H,5-6H2,2-3H3.
What are the key properties of 1-but-3-ynyl-4-propan-2-ylpyrazole?
1-but-3-ynyl-4-propan-2-ylpyrazole has a molecular weight of 162.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-propan-2-ylpyrazole is sourced from PubChem (CID 88570779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).