1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea

C12H21N5O2 — CID 13224099

IUPAC1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)Cn1nc(C)cc1C
InChIInChI=1S/C12H21N5O2/c1-4-5-6-13-12(19)15-14-11(18)8-17-10(3)7-9(2)16-17/h7H,4-6,8H2,1-3H3,(H,14,18)(H2,13,15,19)
InChIKeyPYLJAWSCGDVAEI-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.63
Rot. Bonds5

About 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea

1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea (PubChem CID 13224099) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea.

Molecular Properties

Compound Name1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea
PubChem CID13224099
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)Cn1nc(C)cc1C
InChIInChI=1S/C12H21N5O2/c1-4-5-6-13-12(19)15-14-11(18)8-17-10(3)7-9(2)16-17/h7H,4-6,8H2,1-3H3,(H,14,18)(H2,13,15,19)
InChIKeyPYLJAWSCGDVAEI-UHFFFAOYSA-N
XLogP0.63
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea?
The IUPAC name of 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea (CID 13224099) is 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea.
What is the SMILES notation for 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea?
The canonical SMILES for 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea is CCCCNC(=O)NNC(=O)Cn1nc(C)cc1C.
What is the InChIKey of 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea?
The InChIKey is PYLJAWSCGDVAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-5-6-13-12(19)15-14-11(18)8-17-10(3)7-9(2)16-17/h7H,4-6,8H2,1-3H3,(H,14,18)(H2,13,15,19).
What are the key properties of 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea?
1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea has a molecular weight of 267.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea is sourced from PubChem (CID 13224099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).