ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate

C14H17BrClN3O2 — CID 86674716

IUPACethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1c(C)nc2c(Br)cnn2c1Cl
InChIInChI=1S/C14H17BrClN3O2/c1-4-6-9(14(20)21-5-2)11-8(3)18-13-10(15)7-17-19(13)12(11)16/h7,9H,4-6H2,1-3H3
InChIKeyUHEZADMAUZNCHH-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.90
Rot. Bonds5

About ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate

ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate (PubChem CID 86674716) has the molecular formula C14H17BrClN3O2 and a molecular weight of 374.67 g/mol. Its IUPAC name is ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate
PubChem CID86674716
Molecular FormulaC14H17BrClN3O2
Molecular Weight374.67 g/mol
Exact Mass373.02
IUPAC Nameethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1c(C)nc2c(Br)cnn2c1Cl
InChIInChI=1S/C14H17BrClN3O2/c1-4-6-9(14(20)21-5-2)11-8(3)18-13-10(15)7-17-19(13)12(11)16/h7,9H,4-6H2,1-3H3
InChIKeyUHEZADMAUZNCHH-UHFFFAOYSA-N
XLogP3.90
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate?
The IUPAC name of ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate (CID 86674716) is ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate.
What is the SMILES notation for ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate?
The canonical SMILES for ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate is CCCC(C(=O)OCC)c1c(C)nc2c(Br)cnn2c1Cl.
What is the InChIKey of ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate?
The InChIKey is UHEZADMAUZNCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O2/c1-4-6-9(14(20)21-5-2)11-8(3)18-13-10(15)7-17-19(13)12(11)16/h7,9H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate?
ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate has a molecular weight of 374.67 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoate is sourced from PubChem (CID 86674716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).