tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate

C21H27BrN4O3S — CID 167808741

IUPACtert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
SMILESCSc1ccc(Br)cc1NC(=O)c1cnn2c1CC(CNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H27BrN4O3S/c1-21(2,3)29-20(28)23-11-13-7-8-26-17(9-13)15(12-24-26)19(27)25-16-10-14(22)5-6-18(16)30-4/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,23,28)(H,25,27)
InChIKeyGVPPJKPXADSJKX-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate

tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate (PubChem CID 167808741) has the molecular formula C21H27BrN4O3S and a molecular weight of 495.44 g/mol. Its IUPAC name is tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
PubChem CID167808741
Molecular FormulaC21H27BrN4O3S
Molecular Weight495.44 g/mol
Exact Mass494.10
IUPAC Nametert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
SMILESCSc1ccc(Br)cc1NC(=O)c1cnn2c1CC(CNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H27BrN4O3S/c1-21(2,3)29-20(28)23-11-13-7-8-26-17(9-13)15(12-24-26)19(27)25-16-10-14(22)5-6-18(16)30-4/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,23,28)(H,25,27)
InChIKeyGVPPJKPXADSJKX-UHFFFAOYSA-N
XLogP4.71
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate (CID 167808741) is tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate is CSc1ccc(Br)cc1NC(=O)c1cnn2c1CC(CNC(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The InChIKey is GVPPJKPXADSJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3S/c1-21(2,3)29-20(28)23-11-13-7-8-26-17(9-13)15(12-24-26)19(27)25-16-10-14(22)5-6-18(16)30-4/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,23,28)(H,25,27).
What are the key properties of tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate has a molecular weight of 495.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate is sourced from PubChem (CID 167808741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).