N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine

C9H13N3 — CID 170463709

IUPACN-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine
SMILESCNCCC#Cc1cnn(C)c1
InChIInChI=1S/C9H13N3/c1-10-6-4-3-5-9-7-11-12(2)8-9/h7-8,10H,4,6H2,1-2H3
InChIKeyFTIIDKPBRXWNBL-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.38
Rot. Bonds2

About N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine

N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine (PubChem CID 170463709) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine
PubChem CID170463709
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine
SMILESCNCCC#Cc1cnn(C)c1
InChIInChI=1S/C9H13N3/c1-10-6-4-3-5-9-7-11-12(2)8-9/h7-8,10H,4,6H2,1-2H3
InChIKeyFTIIDKPBRXWNBL-UHFFFAOYSA-N
XLogP0.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine
CID 60801843
1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
CID 170463812
4-(6-bromo-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465339
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
1-methyl-4-(5-methylhexa-1,3-diynyl)pyrazole
CID 146616786
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909
N-methyl-3-(1-methylpyrazol-4-yl)butan-1-amine
CID 81011779
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 80688821
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine
CID 170465367

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine?
The IUPAC name of N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine (CID 170463709) is N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine?
The canonical SMILES for N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine is CNCCC#Cc1cnn(C)c1.
What is the InChIKey of N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine?
The InChIKey is FTIIDKPBRXWNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-10-6-4-3-5-9-7-11-12(2)8-9/h7-8,10H,4,6H2,1-2H3.
What are the key properties of N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine?
N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine has a molecular weight of 163.22 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine is sourced from PubChem (CID 170463709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).