N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C14H18N4O3S — CID 125421872

IUPACN-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1cc2ncc(C(=O)N[C@H]3CS(=O)(=O)C3(C)C)c(C)n2n1
InChIInChI=1S/C14H18N4O3S/c1-8-5-12-15-6-10(9(2)18(12)17-8)13(19)16-11-7-22(20,21)14(11,3)4/h5-6,11H,7H2,1-4H3,(H,16,19)/t11-/m0/s1
InChIKeySTYRTALJFWACEA-NSHDSACASA-N
MW322.39 g/mol
LogP0.65
Rot. Bonds2

About N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 125421872) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID125421872
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameN-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1cc2ncc(C(=O)N[C@H]3CS(=O)(=O)C3(C)C)c(C)n2n1
InChIInChI=1S/C14H18N4O3S/c1-8-5-12-15-6-10(9(2)18(12)17-8)13(19)16-11-7-22(20,21)14(11,3)4/h5-6,11H,7H2,1-4H3,(H,16,19)/t11-/m0/s1
InChIKeySTYRTALJFWACEA-NSHDSACASA-N
XLogP0.65
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-[1-(hydroxymethyl)cyclopropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 115877516
2,7-dimethyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 60714222
N-[1-(hydroxymethyl)cyclobutyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 115877997
2-cyclopropyl-2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]acetic acid
CID 62696101
N-butan-2-yl-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 60714205
(3,5-dimethylpiperidin-1-yl)-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 42938714
2,7-dimethyl-N-[2-(2-methylpropanoylamino)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24666481
methyl 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-methylazetidine-3-carboxylate
CID 126422950
(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951778
2,7-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24641471
2,7-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24641486
(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-(2,3-dimethylpyrrolidin-1-yl)methanone
CID 127432946

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 125421872) is N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1cc2ncc(C(=O)N[C@H]3CS(=O)(=O)C3(C)C)c(C)n2n1.
What is the InChIKey of N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is STYRTALJFWACEA-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-8-5-12-15-6-10(9(2)18(12)17-8)13(19)16-11-7-22(20,21)14(11,3)4/h5-6,11H,7H2,1-4H3,(H,16,19)/t11-/m0/s1.
What are the key properties of N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 125421872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).