(3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide

C17H24N4O4S — CID 98075727

IUPAC(3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C17H24N4O4S/c1-10(18-16(23)11-5-6-26(24,25)9-11)12-7-15(22)21-14(19-12)8-13(20-21)17(2,3)4/h7-8,10-11,20H,5-6,9H2,1-4H3,(H,18,23)/t10-,11-/m1/s1
InChIKeyJFMCEDPCISUNRX-GHMZBOCLSA-N
MW380.47 g/mol
LogP0.93
Rot. Bonds3

About (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 98075727) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID98075727
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name(3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C17H24N4O4S/c1-10(18-16(23)11-5-6-26(24,25)9-11)12-7-15(22)21-14(19-12)8-13(20-21)17(2,3)4/h7-8,10-11,20H,5-6,9H2,1-4H3,(H,18,23)/t10-,11-/m1/s1
InChIKeyJFMCEDPCISUNRX-GHMZBOCLSA-N
XLogP0.93
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 98075727) is (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1.
What is the InChIKey of (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is JFMCEDPCISUNRX-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-10(18-16(23)11-5-6-26(24,25)9-11)12-7-15(22)21-14(19-12)8-13(20-21)17(2,3)4/h7-8,10-11,20H,5-6,9H2,1-4H3,(H,18,23)/t10-,11-/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 98075727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).