3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea

C18H25N5O3S — CID 126766676

IUPAC3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O3S/c1-18(2,3)14-11-16(23(21-14)15-7-5-6-9-19-15)20-17(24)22(4)13-8-10-27(25,26)12-13/h5-7,9,11,13H,8,10,12H2,1-4H3,(H,20,24)
InChIKeyHCABQLFUCHOSFZ-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.22
Rot. Bonds3

About 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea

3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 126766676) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID126766676
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O3S/c1-18(2,3)14-11-16(23(21-14)15-7-5-6-9-19-15)20-17(24)22(4)13-8-10-27(25,26)12-13/h5-7,9,11,13H,8,10,12H2,1-4H3,(H,20,24)
InChIKeyHCABQLFUCHOSFZ-UHFFFAOYSA-N
XLogP2.22
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-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

Related Compounds

N'-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-N-[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]oxamide
CID 97257711
(2R)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)oxolane-2-carboxamide
CID 95279930
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94173433
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 42958266
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97089176
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 56551244
2-bromo-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-fluorobenzamide
CID 56550955
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
CID 108989443
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
(2S)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-ethoxypropanamide
CID 52910343
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2,4-dichlorobenzamide
CID 56531728
N-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)amino]-4-oxobutyl]benzamide
CID 56531701

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 126766676) is 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea is CN(C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is HCABQLFUCHOSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-18(2,3)14-11-16(23(21-14)15-7-5-6-9-19-15)20-17(24)22(4)13-8-10-27(25,26)12-13/h5-7,9,11,13H,8,10,12H2,1-4H3,(H,20,24).
What are the key properties of 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 391.50 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 126766676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).