methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate

C17H18ClN3O2 — CID 1483246

IUPACmethyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)nc1
InChIInChI=1S/C17H18ClN3O2/c1-23-17(22)13-6-7-16(19-12-13)21-10-8-20(9-11-21)15-5-3-2-4-14(15)18/h2-7,12H,8-11H2,1H3
InChIKeyJQVWHLCEWHQBOT-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.85
Rot. Bonds3

About methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate

methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 1483246) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID1483246
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Namemethyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)nc1
InChIInChI=1S/C17H18ClN3O2/c1-23-17(22)13-6-7-16(19-12-13)21-10-8-20(9-11-21)15-5-3-2-4-14(15)18/h2-7,12H,8-11H2,1H3
InChIKeyJQVWHLCEWHQBOT-UHFFFAOYSA-N
XLogP2.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chloro-phenylamino)-nicotinic acid
CID 1432578
FG 5893
CID 127728
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
2-[[[(5-Chloro-2-pyridinyl)amino]-oxomethyl]amino]benzoic acid methyl ester
CID 970084
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 3238339
Ethyl 5-chloro-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11561528
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-cyanonicotinate
CID 24751574
Ethyl 5-chloro-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751576

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate (CID 1483246) is methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)nc1.
What is the InChIKey of methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is JQVWHLCEWHQBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-23-17(22)13-6-7-16(19-12-13)21-10-8-20(9-11-21)15-5-3-2-4-14(15)18/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 1483246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).