1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

C16H28N4O — CID 84585210

IUPAC1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
SMILESC=C(C)CN(CC)C(=O)NC(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H28N4O/c1-8-20(10-11(2)3)16(21)17-12(4)9-15-13(5)18-19(7)14(15)6/h12H,2,8-10H2,1,3-7H3,(H,17,21)
InChIKeyDHOYVORKWUCNRL-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.58
Rot. Bonds6

About 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (PubChem CID 84585210) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
PubChem CID84585210
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
SMILESC=C(C)CN(CC)C(=O)NC(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H28N4O/c1-8-20(10-11(2)3)16(21)17-12(4)9-15-13(5)18-19(7)14(15)6/h12H,2,8-10H2,1,3-7H3,(H,17,21)
InChIKeyDHOYVORKWUCNRL-UHFFFAOYSA-N
XLogP2.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 97048821
(2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
CID 119805230
1-[(1R)-1-cyclohexylethyl]-1-methyl-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 100745244
3-amino-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
CID 120501674
(2S)-2-(hydroxymethyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 111508000
(2R)-2-(hydroxymethyl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 95967699
1-(2-hydroxypentyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 111508005
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122146158
4-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzene-1,4-dicarboxamide
CID 119138224
N,N-dimethyl-2-[[propylamino-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]acetamide
CID 110044279
methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate
CID 124736201
N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-amine
CID 105163612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The IUPAC name of 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (CID 84585210) is 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.
What is the SMILES notation for 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The canonical SMILES for 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is C=C(C)CN(CC)C(=O)NC(C)Cc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The InChIKey is DHOYVORKWUCNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-8-20(10-11(2)3)16(21)17-12(4)9-15-13(5)18-19(7)14(15)6/h12H,2,8-10H2,1,3-7H3,(H,17,21).
What are the key properties of 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea has a molecular weight of 292.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is sourced from PubChem (CID 84585210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).