benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C25H23BrN6O4 — CID 10099080

IUPACbenzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESO=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(Br)cnn12)Oc1cccnc1
InChIInChI=1S/C25H23BrN6O4/c26-20-14-28-32-22(30-24(33)36-19-9-4-10-27-13-19)12-21(29-23(20)32)18-8-5-11-31(15-18)25(34)35-16-17-6-2-1-3-7-17/h1-4,6-7,9-10,12-14,18H,5,8,11,15-16H2,(H,30,33)
InChIKeyDHYDMRHYKDGZSW-UHFFFAOYSA-N
MW551.40 g/mol
LogP5.01
Rot. Bonds5

About benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 10099080) has the molecular formula C25H23BrN6O4 and a molecular weight of 551.40 g/mol. Its IUPAC name is benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID10099080
Molecular FormulaC25H23BrN6O4
Molecular Weight551.40 g/mol
Exact Mass550.10
IUPAC Namebenzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESO=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(Br)cnn12)Oc1cccnc1
InChIInChI=1S/C25H23BrN6O4/c26-20-14-28-32-22(30-24(33)36-19-9-4-10-27-13-19)12-21(29-23(20)32)18-8-5-11-31(15-18)25(34)35-16-17-6-2-1-3-7-17/h1-4,6-7,9-10,12-14,18H,5,8,11,15-16H2,(H,30,33)
InChIKeyDHYDMRHYKDGZSW-UHFFFAOYSA-N
XLogP5.01
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 10099080) is benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is O=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(Br)cnn12)Oc1cccnc1.
What is the InChIKey of benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is DHYDMRHYKDGZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O4/c26-20-14-28-32-22(30-24(33)36-19-9-4-10-27-13-19)12-21(29-23(20)32)18-8-5-11-31(15-18)25(34)35-16-17-6-2-1-3-7-17/h1-4,6-7,9-10,12-14,18H,5,8,11,15-16H2,(H,30,33).
What are the key properties of benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 551.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10099080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).