methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate

C16H20N4O2 — CID 120767862

IUPACmethyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCNCC2c2cccnc2)c[nH]1
InChIInChI=1S/C16H20N4O2/c1-22-16(21)14-7-12(8-19-14)11-20-6-5-18-10-15(20)13-3-2-4-17-9-13/h2-4,7-9,15,18-19H,5-6,10-11H2,1H3
InChIKeyXLIZMZLGCXXPSL-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.34
Rot. Bonds4

About methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate

methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 120767862) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID120767862
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namemethyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCNCC2c2cccnc2)c[nH]1
InChIInChI=1S/C16H20N4O2/c1-22-16(21)14-7-12(8-19-14)11-20-6-5-18-10-15(20)13-3-2-4-17-9-13/h2-4,7-9,15,18-19H,5-6,10-11H2,1H3
InChIKeyXLIZMZLGCXXPSL-UHFFFAOYSA-N
XLogP1.34
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride
CID 120767725
methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 120768227
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120768800
1-[(4-methoxy-3-methylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767890
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767798
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894
1-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768294
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754750
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate (CID 120767862) is methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2CCNCC2c2cccnc2)c[nH]1.
What is the InChIKey of methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is XLIZMZLGCXXPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-16(21)14-7-12(8-19-14)11-20-6-5-18-10-15(20)13-3-2-4-17-9-13/h2-4,7-9,15,18-19H,5-6,10-11H2,1H3.
What are the key properties of methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 120767862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).