1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea

C22H31N5O3S — CID 97209201

IUPAC1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CCN(c3ccccc3)C2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C22H31N5O3S/c1-22(2,3)19-13-20(27(25-19)18-10-12-31(29,30)15-18)24-21(28)23-16-9-11-26(14-16)17-7-5-4-6-8-17/h4-8,13,16,18H,9-12,14-15H2,1-3H3,(H2,23,24,28)/t16-,18-/m0/s1
InChIKeyZQUVKIIYWGMZLP-WMZOPIPTSA-N
MW445.59 g/mol
LogP2.94
Rot. Bonds4

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

1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea (PubChem CID 97209201) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
PubChem CID97209201
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CCN(c3ccccc3)C2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C22H31N5O3S/c1-22(2,3)19-13-20(27(25-19)18-10-12-31(29,30)15-18)24-21(28)23-16-9-11-26(14-16)17-7-5-4-6-8-17/h4-8,13,16,18H,9-12,14-15H2,1-3H3,(H2,23,24,28)/t16-,18-/m0/s1
InChIKeyZQUVKIIYWGMZLP-WMZOPIPTSA-N
XLogP2.94
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea
CID 97186468
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]-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
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
1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea
CID 97185775
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]-3-fluorobenzamide
CID 25471752
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]pentanamide
CID 35785548

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea (CID 97209201) is 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea is CC(C)(C)c1cc(NC(=O)N[C@H]2CCN(c3ccccc3)C2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea?
The InChIKey is ZQUVKIIYWGMZLP-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-22(2,3)19-13-20(27(25-19)18-10-12-31(29,30)15-18)24-21(28)23-16-9-11-26(14-16)17-7-5-4-6-8-17/h4-8,13,16,18H,9-12,14-15H2,1-3H3,(H2,23,24,28)/t16-,18-/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea?
1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea has a molecular weight of 445.59 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 97209201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).