1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide

C11H15N3O2 — CID 75439155

IUPAC1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide
SMILESC#CCNC(=O)C1C(=O)N(C)N=C1C(C)C
InChIInChI=1S/C11H15N3O2/c1-5-6-12-10(15)8-9(7(2)3)13-14(4)11(8)16/h1,7-8H,6H2,2-4H3,(H,12,15)
InChIKeyQGNJZURYNXVEPA-UHFFFAOYSA-N
MW221.26 g/mol
LogP-0.16
Rot. Bonds3

About 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide

1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide (PubChem CID 75439155) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide
PubChem CID75439155
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide
SMILESC#CCNC(=O)C1C(=O)N(C)N=C1C(C)C
InChIInChI=1S/C11H15N3O2/c1-5-6-12-10(15)8-9(7(2)3)13-14(4)11(8)16/h1,7-8H,6H2,2-4H3,(H,12,15)
InChIKeyQGNJZURYNXVEPA-UHFFFAOYSA-N
XLogP-0.16
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide (CID 75439155) is 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide is C#CCNC(=O)C1C(=O)N(C)N=C1C(C)C.
What is the InChIKey of 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide?
The InChIKey is QGNJZURYNXVEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-5-6-12-10(15)8-9(7(2)3)13-14(4)11(8)16/h1,7-8H,6H2,2-4H3,(H,12,15).
What are the key properties of 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide?
1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide has a molecular weight of 221.26 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 75439155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).