tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C18H20N4O3S — CID 123592340

IUPACtert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCc1ccc(-c2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C=O)c3n2)s1
InChIInChI=1S/C18H20N4O3S/c1-11-6-7-14(26-11)13-8-15(21(5)17(24)25-18(2,3)4)22-16(20-13)12(10-23)9-19-22/h6-10H,1-5H3
InChIKeyCWRVTBLLGNTZST-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 123592340) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID123592340
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Nametert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCc1ccc(-c2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C=O)c3n2)s1
InChIInChI=1S/C18H20N4O3S/c1-11-6-7-14(26-11)13-8-15(21(5)17(24)25-18(2,3)4)22-16(20-13)12(10-23)9-19-22/h6-10H,1-5H3
InChIKeyCWRVTBLLGNTZST-UHFFFAOYSA-N
XLogP3.95
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 58314259
4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 87325540
[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid
CID 176913758
tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 58196620
tert-butyl N-[5-chloro-3-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-(3-ethenyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-propylcarbamate
CID 126491491
tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane
CID 142523584
tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 123807990
tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137450058
tert-butyl N-[3-carbamoyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137450333
tert-butyl N-[3-(2-methoxyacetyl)-5-[(2-methyl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913768
tert-butyl N-[5-chloro-3-[[(1R)-2-methylcyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 163747151

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 123592340) is tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is Cc1ccc(-c2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C=O)c3n2)s1.
What is the InChIKey of tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is CWRVTBLLGNTZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11-6-7-14(26-11)13-8-15(21(5)17(24)25-18(2,3)4)22-16(20-13)12(10-23)9-19-22/h6-10H,1-5H3.
What are the key properties of tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 372.45 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 123592340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).