1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine

C9H14N4 — CID 170463812

IUPAC1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
SMILESCNCCC#Cc1cnn(C)c1N
InChIInChI=1S/C9H14N4/c1-11-6-4-3-5-8-7-12-13(2)9(8)10/h7,11H,4,6,10H2,1-2H3
InChIKeyXPTQGZYOUIWKPT-UHFFFAOYSA-N
MW178.24 g/mol
LogP-0.04
Rot. Bonds2

About 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine

1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine (PubChem CID 170463812) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
PubChem CID170463812
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
SMILESCNCCC#Cc1cnn(C)c1N
InChIInChI=1S/C9H14N4/c1-11-6-4-3-5-8-7-12-13(2)9(8)10/h7,11H,4,6,10H2,1-2H3
InChIKeyXPTQGZYOUIWKPT-UHFFFAOYSA-N
XLogP-0.04
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031
9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170460239
N-methyl-4-(1-methylpyrazol-4-yl)but-3-yn-1-amine
CID 170463709
6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
CID 170464082
4-amino-2-[4-(methylamino)but-1-ynyl]phenol
CID 170464058
5-amino-1-methylpyrazole-4-carbonitrile;molecular hydrogen
CID 144700240
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline
CID 170464302
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine
CID 170463717

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine?
The IUPAC name of 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine (CID 170463812) is 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine is CNCCC#Cc1cnn(C)c1N.
What is the InChIKey of 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine?
The InChIKey is XPTQGZYOUIWKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-11-6-4-3-5-8-7-12-13(2)9(8)10/h7,11H,4,6,10H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine?
1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine has a molecular weight of 178.24 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine is sourced from PubChem (CID 170463812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).