1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea

C8H10N4O — CID 130605403

IUPAC1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
SMILESC#CCN(C)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C8H10N4O/c1-3-4-12(2)8(13)11-7-5-9-10-6-7/h1,5-6H,4H2,2H3,(H,9,10)(H,11,13)
InChIKeyYALNSEFZBUXUJZ-UHFFFAOYSA-N
MW178.20 g/mol
LogP0.51
Rot. Bonds2

About 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea

1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea (PubChem CID 130605403) has the molecular formula C8H10N4O and a molecular weight of 178.20 g/mol. Its IUPAC name is 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
PubChem CID130605403
Molecular FormulaC8H10N4O
Molecular Weight178.20 g/mol
Exact Mass178.09
IUPAC Name1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea
SMILESC#CCN(C)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C8H10N4O/c1-3-4-12(2)8(13)11-7-5-9-10-6-7/h1,5-6H,4H2,2H3,(H,9,10)(H,11,13)
InChIKeyYALNSEFZBUXUJZ-UHFFFAOYSA-N
XLogP0.51
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 50.51
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 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea?
The IUPAC name of 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea (CID 130605403) is 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea is C#CCN(C)C(=O)Nc1cn[nH]c1.
What is the InChIKey of 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea?
The InChIKey is YALNSEFZBUXUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-3-4-12(2)8(13)11-7-5-9-10-6-7/h1,5-6H,4H2,2H3,(H,9,10)(H,11,13).
What are the key properties of 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea?
1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea has a molecular weight of 178.20 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-prop-2-ynyl-3-(1H-pyrazol-4-yl)urea is sourced from PubChem (CID 130605403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).