tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate

C36H34Cl2N4O4 — CID 139192063

IUPACtert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)n2ccccc12.CC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)n2ccccc12
InChIInChI=1S/2C18H17ClN2O2/c2*1-18(2,3)23-17(22)15-14-6-4-5-11-21(14)16(20-15)12-7-9-13(19)10-8-12/h2*4-11H,1-3H3
InChIKeyZIXXHVBQBPWDNM-UHFFFAOYSA-N
MW657.60 g/mol
LogP9.22
Rot. Bonds4

About tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate

tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate (PubChem CID 139192063) has the molecular formula C36H34Cl2N4O4 and a molecular weight of 657.60 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
PubChem CID139192063
Molecular FormulaC36H34Cl2N4O4
Molecular Weight657.60 g/mol
Exact Mass656.20
IUPAC Nametert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)n2ccccc12.CC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)n2ccccc12
InChIInChI=1S/2C18H17ClN2O2/c2*1-18(2,3)23-17(22)15-14-6-4-5-11-21(14)16(20-15)12-7-9-13(19)10-8-12/h2*4-11H,1-3H3
InChIKeyZIXXHVBQBPWDNM-UHFFFAOYSA-N
XLogP9.22
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.60
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 28752075
tert-butyl 3-chloroindolizine-1-carboxylate
CID 141195530
N-[[3-(4-chlorophenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]hydroxylamine
CID 693245
N-[(4-chlorophenyl)methyl]-3-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 110648131
1-chloro-3-(4-methoxyphenyl)imidazo[1,5-a]pyridine
CID 117250855
4-(1-chloroimidazo[1,5-a]pyridin-3-yl)phenol
CID 137005619
tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533291
[3-(4-methoxyphenyl)imidazo[1,5-a]pyridin-1-yl]-pyridin-2-ylmethanone
CID 11023969
3-(1-methylpyrrol-3-yl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 82477425
2-methoxyethyl 3-methylimidazo[1,5-a]pyridine-1-carboxylate
CID 56795161
tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate
CID 69458691
1-(4-chlorophenyl)-N-propan-2-ylimidazo[1,5-a]pyridine-3-carboxamide
CID 134790691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate (CID 139192063) is tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate is CC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)n2ccccc12.CC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)n2ccccc12.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate?
The InChIKey is ZIXXHVBQBPWDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17ClN2O2/c2*1-18(2,3)23-17(22)15-14-6-4-5-11-21(14)16(20-15)12-7-9-13(19)10-8-12/h2*4-11H,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate?
tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate has a molecular weight of 657.60 g/mol, XLogP of 9.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate is sourced from PubChem (CID 139192063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).