4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide

C9H11N3O — CID 130686848

IUPAC4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
SMILESC#CCNC(=O)c1n[nH]c(C)c1C
InChIInChI=1S/C9H11N3O/c1-4-5-10-9(13)8-6(2)7(3)11-12-8/h1H,5H2,2-3H3,(H,10,13)(H,11,12)
InChIKeyXXIVGHYSPRPCJW-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.39
Rot. Bonds2

About 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide

4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide (PubChem CID 130686848) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
PubChem CID130686848
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
SMILESC#CCNC(=O)c1n[nH]c(C)c1C
InChIInChI=1S/C9H11N3O/c1-4-5-10-9(13)8-6(2)7(3)11-12-8/h1H,5H2,2-3H3,(H,10,13)(H,11,12)
InChIKeyXXIVGHYSPRPCJW-UHFFFAOYSA-N
XLogP0.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide (CID 130686848) is 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide is C#CCNC(=O)c1n[nH]c(C)c1C.
What is the InChIKey of 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide?
The InChIKey is XXIVGHYSPRPCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-4-5-10-9(13)8-6(2)7(3)11-12-8/h1H,5H2,2-3H3,(H,10,13)(H,11,12).
What are the key properties of 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide?
4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide has a molecular weight of 177.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130686848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).