tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate

C14H17ClN4O3 — CID 161010340

IUPACtert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(C)=O)cnn12
InChIInChI=1S/C14H17ClN4O3/c1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4/h6-7H,1-5H3/i5D3
InChIKeyCYFUQXKPFSQMHH-VPYROQPTSA-N
MW327.79 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate

tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate (PubChem CID 161010340) has the molecular formula C14H17ClN4O3 and a molecular weight of 327.79 g/mol. Its IUPAC name is tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate
PubChem CID161010340
Molecular FormulaC14H17ClN4O3
Molecular Weight327.79 g/mol
Exact Mass327.12
IUPAC Nametert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(C)=O)cnn12
InChIInChI=1S/C14H17ClN4O3/c1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4/h6-7H,1-5H3/i5D3
InChIKeyCYFUQXKPFSQMHH-VPYROQPTSA-N
XLogP2.96
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate
CID 153420429
[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)-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-[[(1S,2S)-2-methoxycyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457848
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-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373555
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-[[(1R,3R)-3-methoxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139425665
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-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate?
The IUPAC name of tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate (CID 161010340) is tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(C)=O)cnn12.
What is the InChIKey of tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate?
The InChIKey is CYFUQXKPFSQMHH-VPYROQPTSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4/h6-7H,1-5H3/i5D3.
What are the key properties of tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate?
tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate has a molecular weight of 327.79 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 161010340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).