methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride

C16H21ClN4O2 — CID 120768227

IUPACmethyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN2CCNCC2c2cccnc2)[nH]1.Cl
InChIInChI=1S/C16H20N4O2.ClH/c1-22-16(21)14-5-4-13(19-14)11-20-8-7-18-10-15(20)12-3-2-6-17-9-12;/h2-6,9,15,18-19H,7-8,10-11H2,1H3;1H
InChIKeyYCPLDGWQGMIFKN-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.76
Rot. Bonds4

About methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride

methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 120768227) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID120768227
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Namemethyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN2CCNCC2c2cccnc2)[nH]1.Cl
InChIInChI=1S/C16H20N4O2.ClH/c1-22-16(21)14-5-4-13(19-14)11-20-8-7-18-10-15(20)12-3-2-6-17-9-12;/h2-6,9,15,18-19H,7-8,10-11H2,1H3;1H
InChIKeyYCPLDGWQGMIFKN-UHFFFAOYSA-N
XLogP1.76
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.76
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 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate
CID 120767862
methyl 5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120912318
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
1-[(2,6-dimethylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754734
N-[(4-methylphenyl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754234
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-[(2-bromophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755094
N-[(4-methoxyphenyl)carbamoyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755324
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120846431
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride (CID 120768227) is methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride is COC(=O)c1ccc(CN2CCNCC2c2cccnc2)[nH]1.Cl.
What is the InChIKey of methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is YCPLDGWQGMIFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.ClH/c1-22-16(21)14-5-4-13(19-14)11-20-8-7-18-10-15(20)12-3-2-6-17-9-12;/h2-6,9,15,18-19H,7-8,10-11H2,1H3;1H.
What are the key properties of methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride?
methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 120768227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).