1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea

C11H18N4O — CID 71782932

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCn1nc(C)cc1C
InChIInChI=1S/C11H18N4O/c1-4-5-12-11(16)13-6-7-15-10(3)8-9(2)14-15/h4,8H,1,5-7H2,2-3H3,(H2,12,13,16)
InChIKeyFFZSELGSMGFBOU-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.99
Rot. Bonds5

About 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea

1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea (PubChem CID 71782932) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea
PubChem CID71782932
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCn1nc(C)cc1C
InChIInChI=1S/C11H18N4O/c1-4-5-12-11(16)13-6-7-15-10(3)8-9(2)14-15/h4,8H,1,5-7H2,2-3H3,(H2,12,13,16)
InChIKeyFFZSELGSMGFBOU-UHFFFAOYSA-N
XLogP0.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 1091687
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1923948
N-hexyl-3-methyl-5-(trifluoromethyl)pyrazole-1-carboxamide
CID 134847042
(8R)-2-(2,5-dimethylpyrazol-3-yl)-8-methyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136025838
(8S)-2-(1,5-dimethylpyrazol-3-yl)-8-methyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136068718
2-(2,5-dimethylpyrazol-3-yl)-8-methyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136086896
(8S)-2-(2,5-dimethylpyrazol-3-yl)-8-methyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136086897
2-(2,5-dimethylpyrazol-3-yl)-8-ethyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136086898
2-(1,5-dimethylpyrazol-3-yl)-8-methyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136086906
2-(1,5-dimethylpyrazol-3-yl)-8-ethyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136086907
(8R)-2-(1,5-dimethylpyrazol-3-yl)-8-methyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136086908
N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethyl]-3,5-dimethyl-1H-pyrazole-1-ethanamine
CID 361753

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea (CID 71782932) is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea is C=CCNC(=O)NCCn1nc(C)cc1C.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea?
The InChIKey is FFZSELGSMGFBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-4-5-12-11(16)13-6-7-15-10(3)8-9(2)14-15/h4,8H,1,5-7H2,2-3H3,(H2,12,13,16).
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea?
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea has a molecular weight of 222.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-prop-2-enylurea is sourced from PubChem (CID 71782932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).