4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide

C11H16N4O — CID 106219829

IUPAC4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide
SMILESC#CCCCNC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C11H16N4O/c1-4-5-6-7-13-11(16)10-9(12)8(2)14-15(10)3/h1H,5-7,12H2,2-3H3,(H,13,16)
InChIKeyOQSTVEXNWNKPRS-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.45
Rot. Bonds4

About 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide

4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide (PubChem CID 106219829) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide
PubChem CID106219829
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide
SMILESC#CCCCNC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C11H16N4O/c1-4-5-6-7-13-11(16)10-9(12)8(2)14-15(10)3/h1H,5-7,12H2,2-3H3,(H,13,16)
InChIKeyOQSTVEXNWNKPRS-UHFFFAOYSA-N
XLogP0.45
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.45
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide (CID 106219829) is 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide is C#CCCCNC(=O)c1c(N)c(C)nn1C.
What is the InChIKey of 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide?
The InChIKey is OQSTVEXNWNKPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-4-5-6-7-13-11(16)10-9(12)8(2)14-15(10)3/h1H,5-7,12H2,2-3H3,(H,13,16).
What are the key properties of 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide?
4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide has a molecular weight of 220.28 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-dimethyl-N-pent-4-ynylpyrazole-5-carboxamide is sourced from PubChem (CID 106219829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).