tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane

C23H42ClN5O3 — CID 142523584

IUPACtert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane
SMILESCC.CC.CC.Cc1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.O=CNC1CC1
InChIInChI=1S/C13H17ClN4O2.C4H7NO.3C2H6/c1-8-7-15-18-10(6-9(14)16-11(8)18)17(5)12(19)20-13(2,3)4;6-3-5-4-1-2-4;3*1-2/h6-7H,1-5H3;3-4H,1-2H2,(H,5,6);3*1-2H3
InChIKeyPZBLZCIBASYUFR-UHFFFAOYSA-N
MW472.07 g/mol
LogP6.04
Rot. Bonds3

About tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane

tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane (PubChem CID 142523584) has the molecular formula C23H42ClN5O3 and a molecular weight of 472.07 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane
PubChem CID142523584
Molecular FormulaC23H42ClN5O3
Molecular Weight472.07 g/mol
Exact Mass471.30
IUPAC Nametert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane
SMILESCC.CC.CC.Cc1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.O=CNC1CC1
InChIInChI=1S/C13H17ClN4O2.C4H7NO.3C2H6/c1-8-7-15-18-10(6-9(14)16-11(8)18)17(5)12(19)20-13(2,3)4;6-3-5-4-1-2-4;3*1-2/h6-7H,1-5H3;3-4H,1-2H2,(H,5,6);3*1-2H3
InChIKeyPZBLZCIBASYUFR-UHFFFAOYSA-N
XLogP6.04
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid
CID 176913758
tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139425665
tert-butyl N-[5-chloro-3-[[(1R)-2-methylcyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 163747151
tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157334685
tert-butyl N-[5-chloro-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373488
tert-butyl N-[5-chloro-3-[[(1S,2S)-2-methoxycyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457848
tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457760
tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373555
tert-butyl N-[5-chloro-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457521
tert-butyl N-[5-chloro-3-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-[5-chloro-3-[[(1R,2R)-2-ethoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139383826
tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate
CID 161010340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane?
The IUPAC name of tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane (CID 142523584) is tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane.
What is the SMILES notation for tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane?
The canonical SMILES for tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane is CC.CC.CC.Cc1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.O=CNC1CC1.
What is the InChIKey of tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane?
The InChIKey is PZBLZCIBASYUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2.C4H7NO.3C2H6/c1-8-7-15-18-10(6-9(14)16-11(8)18)17(5)12(19)20-13(2,3)4;6-3-5-4-1-2-4;3*1-2/h6-7H,1-5H3;3-4H,1-2H2,(H,5,6);3*1-2H3.
What are the key properties of tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane?
tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane has a molecular weight of 472.07 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane is sourced from PubChem (CID 142523584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).