1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea

C22H32N4O3S — CID 97185775

IUPAC1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea
SMILESCCCN(Cc1ccccc1)C(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H32N4O3S/c1-5-12-25(15-17-9-7-6-8-10-17)21(27)23-20-14-19(22(2,3)4)24-26(20)18-11-13-30(28,29)16-18/h6-10,14,18H,5,11-13,15-16H2,1-4H3,(H,23,27)/t18-/m0/s1
InChIKeyQWGIXMYSJJJHOD-SFHVURJKSA-N
MW432.59 g/mol
LogP3.98
Rot. Bonds6

About 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea

1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea (PubChem CID 97185775) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea
PubChem CID97185775
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea
SMILESCCCN(Cc1ccccc1)C(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H32N4O3S/c1-5-12-25(15-17-9-7-6-8-10-17)21(27)23-20-14-19(22(2,3)4)24-26(20)18-11-13-30(28,29)16-18/h6-10,14,18H,5,11-13,15-16H2,1-4H3,(H,23,27)/t18-/m0/s1
InChIKeyQWGIXMYSJJJHOD-SFHVURJKSA-N
XLogP3.98
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea with MolForge

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Related Compounds

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
CID 30372814
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 97209201

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea?
The IUPAC name of 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea (CID 97185775) is 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea.
What is the SMILES notation for 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea?
The canonical SMILES for 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea is CCCN(Cc1ccccc1)C(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea?
The InChIKey is QWGIXMYSJJJHOD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-5-12-25(15-17-9-7-6-8-10-17)21(27)23-20-14-19(22(2,3)4)24-26(20)18-11-13-30(28,29)16-18/h6-10,14,18H,5,11-13,15-16H2,1-4H3,(H,23,27)/t18-/m0/s1.
What are the key properties of 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea?
1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea has a molecular weight of 432.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea is sourced from PubChem (CID 97185775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).