N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide

C18H22FN3O3S — CID 25471752

IUPACN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(F)c2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22FN3O3S/c1-18(2,3)15-10-16(20-17(23)12-5-4-6-13(19)9-12)22(21-15)14-7-8-26(24,25)11-14/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyMZTMIYIEYNCOLJ-AWEZNQCLSA-N
MW379.46 g/mol
LogP2.93
Rot. Bonds3

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

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide (PubChem CID 25471752) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
PubChem CID25471752
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(F)c2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22FN3O3S/c1-18(2,3)15-10-16(20-17(23)12-5-4-6-13(19)9-12)22(21-15)14-7-8-26(24,25)11-14/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyMZTMIYIEYNCOLJ-AWEZNQCLSA-N
XLogP2.93
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
CID 30372814
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-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700
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-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
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
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43045512
N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 43042301

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide (CID 25471752) is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide is CC(C)(C)c1cc(NC(=O)c2cccc(F)c2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide?
The InChIKey is MZTMIYIEYNCOLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-18(2,3)15-10-16(20-17(23)12-5-4-6-13(19)9-12)22(21-15)14-7-8-26(24,25)11-14/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,20,23)/t14-/m0/s1.
What are the key properties of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide?
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide has a molecular weight of 379.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide is sourced from PubChem (CID 25471752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).