3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide

C14H22N4O — CID 142303969

IUPAC3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide
SMILESCCCC(C#Cc1nn(C)c(NC)c1C(N)=O)CC
InChIInChI=1S/C14H22N4O/c1-5-7-10(6-2)8-9-11-12(13(15)19)14(16-3)18(4)17-11/h10,16H,5-7H2,1-4H3,(H2,15,19)
InChIKeyXPNNVIZXGFRISS-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.74
Rot. Bonds5

About 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide

3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 142303969) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide
PubChem CID142303969
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide
SMILESCCCC(C#Cc1nn(C)c(NC)c1C(N)=O)CC
InChIInChI=1S/C14H22N4O/c1-5-7-10(6-2)8-9-11-12(13(15)19)14(16-3)18(4)17-11/h10,16H,5-7H2,1-4H3,(H2,15,19)
InChIKeyXPNNVIZXGFRISS-UHFFFAOYSA-N
XLogP1.74
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380826
5-[(3-Amino-2,2-difluoropropyl)amino]-1,3-dimethylpyrazole-4-carboxamide
CID 113577808
5-amino-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 10654442
5-Amino-3-methyl-1-pentan-3-ylpyrazole-4-carboxamide
CID 18629230
1-(2-methylcyclopentyl)-3-methyl-5-amino-1H-pyrazole-4-carboxamide
CID 19432749
1-cyclohexyl-3-methyl-5-amino-1H-pyrazole-4-carboxamide
CID 19432808
5-Amino-3-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 20662568
1-[1,3-Dimethyl-5-(methylamino)pyrazol-4-yl]ethanone
CID 20703770
5-Amino-3-methyl-1-nonylpyrazole-4-carboxamide
CID 21266056
5-Amino-1-decyl-3-methylpyrazole-4-carboxamide
CID 21266075
5-Amino-3-methyl-1-octylpyrazole-4-carboxamide
CID 21266077
5-Amino-3-methyl-1-n-propylpyrazole-4-carboxamide
CID 54439279

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide (CID 142303969) is 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide is CCCC(C#Cc1nn(C)c(NC)c1C(N)=O)CC.
What is the InChIKey of 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is XPNNVIZXGFRISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-5-7-10(6-2)8-9-11-12(13(15)19)14(16-3)18(4)17-11/h10,16H,5-7H2,1-4H3,(H2,15,19).
What are the key properties of 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide?
3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 262.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 142303969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).