tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate

C29H29ClN6O3 — CID 160879504

IUPACtert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate
SMILESCC(NC(=O)c1c(CC(=O)OC(C)(C)C)nn2cccnc12)c1cc(Cl)c2cn(C)nc2c1-c1ccccc1
InChIInChI=1S/C29H29ClN6O3/c1-17(19-14-21(30)20-16-35(5)34-26(20)24(19)18-10-7-6-8-11-18)32-28(38)25-22(15-23(37)39-29(2,3)4)33-36-13-9-12-31-27(25)36/h6-14,16-17H,15H2,1-5H3,(H,32,38)
InChIKeyGYIZWJHHBIIFFM-UHFFFAOYSA-N
MW545.04 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate

tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate (PubChem CID 160879504) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate
PubChem CID160879504
Molecular FormulaC29H29ClN6O3
Molecular Weight545.04 g/mol
Exact Mass544.20
IUPAC Nametert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate
SMILESCC(NC(=O)c1c(CC(=O)OC(C)(C)C)nn2cccnc12)c1cc(Cl)c2cn(C)nc2c1-c1ccccc1
InChIInChI=1S/C29H29ClN6O3/c1-17(19-14-21(30)20-16-35(5)34-26(20)24(19)18-10-7-6-8-11-18)32-28(38)25-22(15-23(37)39-29(2,3)4)33-36-13-9-12-31-27(25)36/h6-14,16-17H,15H2,1-5H3,(H,32,38)
InChIKeyGYIZWJHHBIIFFM-UHFFFAOYSA-N
XLogP5.31
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 5-[[4-chloro-6-[1-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-1H-indazol-7-yl]oxy]pentanoate
CID 153053645
2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121309227
benzyl N-[(3S)-1-[4-chloro-6-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyrrolidin-3-yl]carbamate
CID 140785127
2-amino-N-[1-(4-chloro-7-methoxy-1H-indazol-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097778
tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 123202778
2-amino-N-[1-[7-(3-aminopropoxy)-4-chloro-1H-indazol-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097666
2-amino-N-[1-(8-chloro-1-ethynyl-3-methyl-5-phenylimidazo[1,5-a]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097800
2-amino-N-[(1S)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzofuran-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259743
[3-[[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-4-chloro-1H-indazol-7-yl]oxy]-2-hydroxypropyl] 2,2,2-trifluoroacetate
CID 129098093
2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259769
2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259447
2-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-3-yl)ethynyl]-2-phenyl-1,5-naphthyridin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121260155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate (CID 160879504) is tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate is CC(NC(=O)c1c(CC(=O)OC(C)(C)C)nn2cccnc12)c1cc(Cl)c2cn(C)nc2c1-c1ccccc1.
What is the InChIKey of tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate?
The InChIKey is GYIZWJHHBIIFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-17(19-14-21(30)20-16-35(5)34-26(20)24(19)18-10-7-6-8-11-18)32-28(38)25-22(15-23(37)39-29(2,3)4)33-36-13-9-12-31-27(25)36/h6-14,16-17H,15H2,1-5H3,(H,32,38).
What are the key properties of tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate?
tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate has a molecular weight of 545.04 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[1-(4-chloro-2-methyl-7-phenylindazol-6-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetate is sourced from PubChem (CID 160879504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).