1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea

C15H24FN5O — CID 134086431

IUPAC1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea
SMILESCN(CC1CC(C(C)(C)C)NN1)C(=O)Nc1cccnc1F
InChIInChI=1S/C15H24FN5O/c1-15(2,3)12-8-10(19-20-12)9-21(4)14(22)18-11-6-5-7-17-13(11)16/h5-7,10,12,19-20H,8-9H2,1-4H3,(H,18,22)
InChIKeyVCNOWMXEVSBEAJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.97
Rot. Bonds3

About 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea

1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea (PubChem CID 134086431) has the molecular formula C15H24FN5O and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea.

Molecular Properties

Compound Name1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea
PubChem CID134086431
Molecular FormulaC15H24FN5O
Molecular Weight309.39 g/mol
Exact Mass309.20
IUPAC Name1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea
SMILESCN(CC1CC(C(C)(C)C)NN1)C(=O)Nc1cccnc1F
InChIInChI=1S/C15H24FN5O/c1-15(2,3)12-8-10(19-20-12)9-21(4)14(22)18-11-6-5-7-17-13(11)16/h5-7,10,12,19-20H,8-9H2,1-4H3,(H,18,22)
InChIKeyVCNOWMXEVSBEAJ-UHFFFAOYSA-N
XLogP1.97
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea 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-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea?
The IUPAC name of 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea (CID 134086431) is 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea.
What is the SMILES notation for 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea?
The canonical SMILES for 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea is CN(CC1CC(C(C)(C)C)NN1)C(=O)Nc1cccnc1F.
What is the InChIKey of 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea?
The InChIKey is VCNOWMXEVSBEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN5O/c1-15(2,3)12-8-10(19-20-12)9-21(4)14(22)18-11-6-5-7-17-13(11)16/h5-7,10,12,19-20H,8-9H2,1-4H3,(H,18,22).
What are the key properties of 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea?
1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea has a molecular weight of 309.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butylpyrazolidin-3-yl)methyl]-3-(2-fluoro-3-pyridinyl)-1-methylurea is sourced from PubChem (CID 134086431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).