4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide

C11H16N4O — CID 106223482

IUPAC4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide
SMILESC#CC(CCC)NC(=O)c1n[nH]c(C)c1N
InChIInChI=1S/C11H16N4O/c1-4-6-8(5-2)13-11(16)10-9(12)7(3)14-15-10/h2,8H,4,6,12H2,1,3H3,(H,13,16)(H,14,15)
InChIKeyJEOZZBSCNJOCFI-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.83
Rot. Bonds4

About 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide

4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 106223482) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID106223482
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide
SMILESC#CC(CCC)NC(=O)c1n[nH]c(C)c1N
InChIInChI=1S/C11H16N4O/c1-4-6-8(5-2)13-11(16)10-9(12)7(3)14-15-10/h2,8H,4,6,12H2,1,3H3,(H,13,16)(H,14,15)
InChIKeyJEOZZBSCNJOCFI-UHFFFAOYSA-N
XLogP0.83
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pyrazole-3-carboxamide der.
CID 275984
1H-Pyrazole-3-carboxamide, 4-(3-butyl-3-methyl-1-triazenyl)-5-methyl-
CID 282819
4-(diethylaminodiazenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 282820
1H-Pyrazole-3-carboxamide, 5-methyl-N-(3-methylbutyl)-4-nitro-
CID 3061960
1H-Pyrazole-3-carboxamide, 4-amino-5-methyl-N-(3-methylbutyl)-
CID 3061962
4-(dimethylaminodiazenyl)-5-methyl-N-(propan-2-ylideneamino)-1H-pyrazole-3-carboxamide
CID 282818
4-[(dipropylamino)diazenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 282821
4-acetamido-N-(4-fluorocyclohexyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 70809846
4-(dimethylaminodiazenyl)-N,N,5-trimethyl-1H-pyrazole-3-carboxamide
CID 279937
4-amino-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 314148
4-amino-N,5-diethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
CID 55033908
4-amino-N-ethyl-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
CID 55034381

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide (CID 106223482) is 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide is C#CC(CCC)NC(=O)c1n[nH]c(C)c1N.
What is the InChIKey of 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is JEOZZBSCNJOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-4-6-8(5-2)13-11(16)10-9(12)7(3)14-15-10/h2,8H,4,6,12H2,1,3H3,(H,13,16)(H,14,15).
What are the key properties of 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide?
4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 220.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 106223482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).