ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate

C21H21BrN2O3 — CID 21472338

IUPACethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCCCc1nn2cc(C(=O)OCC)ccc2c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O3/c1-3-5-6-17-19(20(25)14-7-10-16(22)11-8-14)18-12-9-15(13-24(18)23-17)21(26)27-4-2/h7-13H,3-6H2,1-2H3
InChIKeyAISUFSBTMQMCLV-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.85
Rot. Bonds7

About ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate

ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 21472338) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate
PubChem CID21472338
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Nameethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCCCc1nn2cc(C(=O)OCC)ccc2c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O3/c1-3-5-6-17-19(20(25)14-7-10-16(22)11-8-14)18-12-9-15(13-24(18)23-17)21(26)27-4-2/h7-13H,3-6H2,1-2H3
InChIKeyAISUFSBTMQMCLV-UHFFFAOYSA-N
XLogP4.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate (CID 21472338) is ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate is CCCCc1nn2cc(C(=O)OCC)ccc2c1C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is AISUFSBTMQMCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-3-5-6-17-19(20(25)14-7-10-16(22)11-8-14)18-12-9-15(13-24(18)23-17)21(26)27-4-2/h7-13H,3-6H2,1-2H3.
What are the key properties of ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate?
ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromobenzoyl)-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 21472338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).