tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C17H22ClN7O2 — CID 137449302

IUPACtert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCC(C)n1cc(-c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)nn1
InChIInChI=1S/C17H22ClN7O2/c1-10(2)24-9-12(21-22-24)11-8-19-25-14(7-13(18)20-15(11)25)23(6)16(26)27-17(3,4)5/h7-10H,1-6H3
InChIKeyABUHFSMCTIFVIF-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137449302) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137449302
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Nametert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCC(C)n1cc(-c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)nn1
InChIInChI=1S/C17H22ClN7O2/c1-10(2)24-9-12(21-22-24)11-8-19-25-14(7-13(18)20-15(11)25)23(6)16(26)27-17(3,4)5/h7-10H,1-6H3
InChIKeyABUHFSMCTIFVIF-UHFFFAOYSA-N
XLogP3.59
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate
CID 161010340
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-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane
CID 142523584
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-[3-[[(2R)-1-[(7-amino-1-methylbenzotriazol-5-yl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 155114821
tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139425665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137449302) is tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CC(C)n1cc(-c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)nn1.
What is the InChIKey of tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is ABUHFSMCTIFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c1-10(2)24-9-12(21-22-24)11-8-19-25-14(7-13(18)20-15(11)25)23(6)16(26)27-17(3,4)5/h7-10H,1-6H3.
What are the key properties of tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 391.86 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137449302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).