[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C23H20ClN5O3 — CID 2535675

IUPAC[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C23H20ClN5O3/c1-15-11-20(16(2)28(15)12-18-5-3-4-6-21(18)24)22(30)13-32-23(31)17-7-9-19(10-8-17)29-14-25-26-27-29/h3-11,14H,12-13H2,1-2H3
InChIKeyUHMFOSSVEIGVKC-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.82
Rot. Bonds7

About [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2535675) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2535675
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C23H20ClN5O3/c1-15-11-20(16(2)28(15)12-18-5-3-4-6-21(18)24)22(30)13-32-23(31)17-7-9-19(10-8-17)29-14-25-26-27-29/h3-11,14H,12-13H2,1-2H3
InChIKeyUHMFOSSVEIGVKC-UHFFFAOYSA-N
XLogP3.82
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867612
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 3399890
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2641305
cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020422
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 55325194
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571261
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2641515

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2535675) is [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)n1Cc1ccccc1Cl.
What is the InChIKey of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is UHMFOSSVEIGVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-15-11-20(16(2)28(15)12-18-5-3-4-6-21(18)24)22(30)13-32-23(31)17-7-9-19(10-8-17)29-14-25-26-27-29/h3-11,14H,12-13H2,1-2H3.
What are the key properties of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 449.90 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).