1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea

C12H20N4O — CID 91661490

IUPAC1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea
SMILESC=C(C)CNC(=O)NCc1cn(C)nc1CC
InChIInChI=1S/C12H20N4O/c1-5-11-10(8-16(4)15-11)7-14-12(17)13-6-9(2)3/h8H,2,5-7H2,1,3-4H3,(H2,13,14,17)
InChIKeyNHKGEDUEMSYRGJ-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.36
Rot. Bonds5

About 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea

1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea (PubChem CID 91661490) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea
PubChem CID91661490
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea
SMILESC=C(C)CNC(=O)NCc1cn(C)nc1CC
InChIInChI=1S/C12H20N4O/c1-5-11-10(8-16(4)15-11)7-14-12(17)13-6-9(2)3/h8H,2,5-7H2,1,3-4H3,(H2,13,14,17)
InChIKeyNHKGEDUEMSYRGJ-UHFFFAOYSA-N
XLogP1.36
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.36
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-[[2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 115991130
(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 114007698
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 120705685
1-cyclopentyl-3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]urea
CID 115887050
2-(butan-2-ylamino)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]acetamide
CID 112669166
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-hydroxy-2-methylpropanamide
CID 103430361
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 115991208
5-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 115990370
2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
CID 112668671
1-(aminomethyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 112668695
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828790

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea?
The IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea (CID 91661490) is 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea?
The canonical SMILES for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea is C=C(C)CNC(=O)NCc1cn(C)nc1CC.
What is the InChIKey of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea?
The InChIKey is NHKGEDUEMSYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-5-11-10(8-16(4)15-11)7-14-12(17)13-6-9(2)3/h8H,2,5-7H2,1,3-4H3,(H2,13,14,17).
What are the key properties of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea?
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea has a molecular weight of 236.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 91661490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).