1-methyl-4-pent-1-yn-3-ylpyrazole

C9H12N2 — CID 171526023

IUPAC1-methyl-4-pent-1-yn-3-ylpyrazole
SMILESC#CC(CC)c1cnn(C)c1
InChIInChI=1S/C9H12N2/c1-4-8(5-2)9-6-10-11(3)7-9/h1,6-8H,5H2,2-3H3
InChIKeyMWLBSHNEKGPFTJ-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.55
Rot. Bonds2

About 1-methyl-4-pent-1-yn-3-ylpyrazole

1-methyl-4-pent-1-yn-3-ylpyrazole (PubChem CID 171526023) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-methyl-4-pent-1-yn-3-ylpyrazole.

Molecular Properties

Compound Name1-methyl-4-pent-1-yn-3-ylpyrazole
PubChem CID171526023
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-methyl-4-pent-1-yn-3-ylpyrazole
SMILESC#CC(CC)c1cnn(C)c1
InChIInChI=1S/C9H12N2/c1-4-8(5-2)9-6-10-11(3)7-9/h1,6-8H,5H2,2-3H3
InChIKeyMWLBSHNEKGPFTJ-UHFFFAOYSA-N
XLogP1.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.55
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

(1S)-1-(1-methylpyrazol-4-yl)prop-2-yn-1-ol
CID 130563311
2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]but-3-yn-2-amine
CID 63998523
N-ethyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 43492401
2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butan-1-amine
CID 62693064
2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile
CID 79137488
N-[1-(1-methylpyrazol-4-yl)propyl]pentan-3-amine
CID 115704994
2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 61088216
1-(1-methylpyrazol-4-yl)but-3-ynylhydrazine
CID 105228420
1-amino-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 82412738
N-tert-butylsulfanyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 170449243
1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 43497248
N-ethyl-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43492399

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pent-1-yn-3-ylpyrazole?
The IUPAC name of 1-methyl-4-pent-1-yn-3-ylpyrazole (CID 171526023) is 1-methyl-4-pent-1-yn-3-ylpyrazole.
What is the SMILES notation for 1-methyl-4-pent-1-yn-3-ylpyrazole?
The canonical SMILES for 1-methyl-4-pent-1-yn-3-ylpyrazole is C#CC(CC)c1cnn(C)c1.
What is the InChIKey of 1-methyl-4-pent-1-yn-3-ylpyrazole?
The InChIKey is MWLBSHNEKGPFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-8(5-2)9-6-10-11(3)7-9/h1,6-8H,5H2,2-3H3.
What are the key properties of 1-methyl-4-pent-1-yn-3-ylpyrazole?
1-methyl-4-pent-1-yn-3-ylpyrazole has a molecular weight of 148.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pent-1-yn-3-ylpyrazole is sourced from PubChem (CID 171526023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).