1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole

C11H12N2 — CID 146616786

IUPAC1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole
SMILESCC(C)C#CC#Cc1cnn(C)c1
InChIInChI=1S/C11H12N2/c1-10(2)6-4-5-7-11-8-12-13(3)9-11/h8-10H,1-3H3
InChIKeySNZFCIKQBHXXNC-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.43
Rot. Bonds

About 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole

1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole (PubChem CID 146616786) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole
PubChem CID146616786
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole
SMILESCC(C)C#CC#Cc1cnn(C)c1
InChIInChI=1S/C11H12N2/c1-10(2)6-4-5-7-11-8-12-13(3)9-11/h8-10H,1-3H3
InChIKeySNZFCIKQBHXXNC-UHFFFAOYSA-N
XLogP1.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.43
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

4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid
CID 59416972
3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine
CID 60801843
N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine
CID 170463709
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
CID 59417011
N-chloro-3-[2-(1-methylpyrazol-4-yl)ethynyl]-N-propan-2-ylpyridin-4-amine
CID 171614188
1-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(oxolan-3-yl)prop-2-ynyl]piperazine
CID 166397192
[4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane
CID 140891403
1-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine
CID 167794301
2-(5-deuterio-1-methylpyrazol-4-yl)ethynyl-trimethylsilane
CID 175852943
1,4-dimethylpyrazole
CID 167636457
6-[2-(1-methylpyrazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118532362
CID 68747406
CID 68747406

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole?
The IUPAC name of 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole (CID 146616786) is 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole.
What is the SMILES notation for 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole?
The canonical SMILES for 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole is CC(C)C#CC#Cc1cnn(C)c1.
What is the InChIKey of 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole?
The InChIKey is SNZFCIKQBHXXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-10(2)6-4-5-7-11-8-12-13(3)9-11/h8-10H,1-3H3.
What are the key properties of 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole?
1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole has a molecular weight of 172.23 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole is sourced from PubChem (CID 146616786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).