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

C20H21BrN2O2 — CID 19032459

IUPACmethyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCCCc1nn2cc(C(=O)OC)ccc2c1Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c1-3-4-5-18-17(12-14-6-9-16(21)10-7-14)19-11-8-15(20(24)25-2)13-23(19)22-18/h6-11,13H,3-5,12H2,1-2H3
InChIKeyMZLLTLAQMBXUGV-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.82
Rot. Bonds6

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

methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 19032459) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate
PubChem CID19032459
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Namemethyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCCCc1nn2cc(C(=O)OC)ccc2c1Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c1-3-4-5-18-17(12-14-6-9-16(21)10-7-14)19-11-8-15(20(24)25-2)13-23(19)22-18/h6-11,13H,3-5,12H2,1-2H3
InChIKeyMZLLTLAQMBXUGV-UHFFFAOYSA-N
XLogP4.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate (CID 19032459) is methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate is CCCCc1nn2cc(C(=O)OC)ccc2c1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is MZLLTLAQMBXUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-3-4-5-18-17(12-14-6-9-16(21)10-7-14)19-11-8-15(20(24)25-2)13-23(19)22-18/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate?
methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 19032459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).